(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol

C26H44O10 — CID 160576062

IUPAC(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
SMILESC=CC[C@](C)(O)[C@H](OC)[C@H]1OC(C)(C)O[C@H]1CO.C=CC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C13H20O5.C13H24O5/c1-6-7-13(4)10(15-5)8-9(11(14)18-13)17-12(2,3)16-8;1-6-7-13(4,15)11(16-5)10-9(8-14)17-12(2,3)18-10/h6,8-10H,1,7H2,2-5H3;6,9-11,14-15H,1,7-8H2,2-5H3/t8-,9+,10+,13-;9-,10-,11+,13-/m00/s1
InChIKeyRBDYXNOPHPSOCW-FOGZPRFHSA-N
MW516.63 g/mol
LogP2.25
Rot. Bonds9

About (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol

(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol (PubChem CID 160576062) has the molecular formula C26H44O10 and a molecular weight of 516.63 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
PubChem CID160576062
Molecular FormulaC26H44O10
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Name(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
SMILESC=CC[C@](C)(O)[C@H](OC)[C@H]1OC(C)(C)O[C@H]1CO.C=CC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C13H20O5.C13H24O5/c1-6-7-13(4)10(15-5)8-9(11(14)18-13)17-12(2,3)16-8;1-6-7-13(4,15)11(16-5)10-9(8-14)17-12(2,3)18-10/h6,8-10H,1,7H2,2-5H3;6,9-11,14-15H,1,7-8H2,2-5H3/t8-,9+,10+,13-;9-,10-,11+,13-/m00/s1
InChIKeyRBDYXNOPHPSOCW-FOGZPRFHSA-N
XLogP2.25
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,3R)-3-[(4S,6R)-2,2-diethyl-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]-1,3-dioxan-4-yl]-2-hydroxypent-4-enoate
CID 72713818
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047977
(6S)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901843
ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate
CID 88971732
methyl (2S)-2-hydroxy-2-[(2R,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 89021950
methyl (2S)-2-hydroxy-2-[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 89021951
[(2R)-2-acetyloxy-3-[5-[(S)-acetyloxy-[(2R,6S)-6-methyl-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]propyl] acetate
CID 118056757
[2-acetyloxy-3-[(2R,3R,5R)-5-[(S)-acetyloxy-[(2R,6S)-3-oxo-6-prop-2-enyloxan-2-yl]methyl]-3-butoxy-4-hydroxyoxolan-2-yl]-2-methylpropyl] acetate
CID 118056783
1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]prop-2-en-1-one
CID 141046432
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9E,12E)-2-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(9E,12E)-octadeca-9,12-dienoyl]oxyoctadeca-9,12-dienoate
CID 141251790
(2S,3S,4S,5R,6S)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2,3,4,5,6-pentakis(prop-2-enyl)oxane-2-carboxylic acid
CID 141342038
1-[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)-3-prop-2-enyloxan-2-yl]-2-methylprop-2-en-1-one
CID 145798500

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol?
The IUPAC name of (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol (CID 160576062) is (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol.
What is the SMILES notation for (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol?
The canonical SMILES for (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol is C=CC[C@](C)(O)[C@H](OC)[C@H]1OC(C)(C)O[C@H]1CO.C=CC[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol?
The InChIKey is RBDYXNOPHPSOCW-FOGZPRFHSA-N. The full InChI is InChI=1S/C13H20O5.C13H24O5/c1-6-7-13(4)10(15-5)8-9(11(14)18-13)17-12(2,3)16-8;1-6-7-13(4,15)11(16-5)10-9(8-14)17-12(2,3)18-10/h6,8-10H,1,7H2,2-5H3;6,9-11,14-15H,1,7-8H2,2-5H3/t8-,9+,10+,13-;9-,10-,11+,13-/m00/s1.
What are the key properties of (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol?
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol has a molecular weight of 516.63 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol is sourced from PubChem (CID 160576062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).