(2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

C26H34O11 — CID 23254311

IUPAC(2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1[C@@H](O)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H34O11/c1-25(2)34-19-18(33-24-21(20(19)35-25)36-26(3,4)37-24)16(28)14-15(27)17-13(31-23(14)29-5)11-30-22(32-17)12-9-7-6-8-10-12/h6-10,13-14,16-24,28H,11H2,1-5H3/t13-,14-,16-,17-,18+,19-,20-,21+,22-,23+,24+/m1/s1
InChIKeyICPHDTFYTNJBGW-DSQPBLEHSA-N
MW522.55 g/mol
LogP1.41
Rot. Bonds4

About (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one

(2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (PubChem CID 23254311) has the molecular formula C26H34O11 and a molecular weight of 522.55 g/mol. Its IUPAC name is (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.

Molecular Properties

Compound Name(2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
PubChem CID23254311
Molecular FormulaC26H34O11
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Name(2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1[C@@H](O)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C26H34O11/c1-25(2)34-19-18(33-24-21(20(19)35-25)36-26(3,4)37-24)16(28)14-15(27)17-13(31-23(14)29-5)11-30-22(32-17)12-9-7-6-8-10-12/h6-10,13-14,16-24,28H,11H2,1-5H3/t13-,14-,16-,17-,18+,19-,20-,21+,22-,23+,24+/m1/s1
InChIKeyICPHDTFYTNJBGW-DSQPBLEHSA-N
XLogP1.41
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one with MolForge

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Related Compounds

sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155538545
Phyllaemblicin A
CID 45268814
(1S,4S,5R,7R,9R,13S,14S,15S)-4-hydroxy-15-[(3R,4S)-4-[(3S)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxyoxan-2-yl]oxy-5,8,8,14-tetramethyl-9-[(E)-2-phenylethenyl]-10,17,18-trioxatricyclo[11.3.1.14,7]octadecane-3,11-dione
CID 44305307
[(2S,3S,4S,6R)-6-[(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-butan-2-yl-21,24-dihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-12-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2-phenylacetate
CID 76307871
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155533205
NYLIDRIN_met023
CID 171114881
CYCLANDELATE_met014
CID 171115071
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
CID 10099785
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
CID 162973571
20-[3-[(4-Fluorophenyl)methoxy]-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 18716237
20-[2-[(4-Fluorophenyl)methoxy]-3-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 18716238
1-[2-[(6-Ethyl-4-methyl-3-methylideneoxan-2-yl)methyl]-5-[3-[(4-fluorophenyl)methoxy]-2-hydroxypropyl]-4-methoxyoxolan-3-yl]-3-[12-[2-(5-methyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
CID 18716253

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The IUPAC name of (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one (CID 23254311) is (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one.
What is the SMILES notation for (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The canonical SMILES for (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1[C@@H](O)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
The InChIKey is ICPHDTFYTNJBGW-DSQPBLEHSA-N. The full InChI is InChI=1S/C26H34O11/c1-25(2)34-19-18(33-24-21(20(19)35-25)36-26(3,4)37-24)16(28)14-15(27)17-13(31-23(14)29-5)11-30-22(32-17)12-9-7-6-8-10-12/h6-10,13-14,16-24,28H,11H2,1-5H3/t13-,14-,16-,17-,18+,19-,20-,21+,22-,23+,24+/m1/s1.
What are the key properties of (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one?
(2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one has a molecular weight of 522.55 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,7R,8aR)-7-[(R)-hydroxy-[(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one is sourced from PubChem (CID 23254311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).