(1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one

C24H30O9S — CID 135050442

IUPAC(1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(O)[C@H]1C(=O)[C@H]3CO[C@H](O3)[C@@H]1Sc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H30O9S/c1-23(2)30-17-16(29-21-19(18(17)31-23)32-24(3,4)33-21)15(26)13-14(25)12-10-27-22(28-12)20(13)34-11-8-6-5-7-9-11/h5-9,12-13,15-22,26H,10H2,1-4H3/t12-,13-,15?,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyASARHTVGXNOPEM-NDDXTFKOSA-N
MW494.56 g/mol
LogP1.85
Rot. Bonds4

About (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one

(1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 135050442) has the molecular formula C24H30O9S and a molecular weight of 494.56 g/mol. Its IUPAC name is (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID135050442
Molecular FormulaC24H30O9S
Molecular Weight494.56 g/mol
Exact Mass494.16
IUPAC Name(1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(O)[C@H]1C(=O)[C@H]3CO[C@H](O3)[C@@H]1Sc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H30O9S/c1-23(2)30-17-16(29-21-19(18(17)31-23)32-24(3,4)33-21)15(26)13-14(25)12-10-27-22(28-12)20(13)34-11-8-6-5-7-9-11/h5-9,12-13,15-22,26H,10H2,1-4H3/t12-,13-,15?,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyASARHTVGXNOPEM-NDDXTFKOSA-N
XLogP1.85
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 134903303
1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,4R,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
CID 122546482
ethyl (2R,3R,3aS,5S,6aR)-3-acetyloxy-2-ethoxy-5-[(1R)-2-ethoxy-1-hydroxy-2-oxoethyl]-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 10918079
ethyl (2R,3R,3aS,5S,6aR)-2-ethoxy-5-(2-ethoxy-2-oxoacetyl)-3-hydroxy-6-phenylsulfanyl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 11048708
(1R,2R,3R,4R,5R)-3-[(S)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 102094979

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 135050442) is (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one is CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(O)[C@H]1C(=O)[C@H]3CO[C@H](O3)[C@@H]1Sc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is ASARHTVGXNOPEM-NDDXTFKOSA-N. The full InChI is InChI=1S/C24H30O9S/c1-23(2)30-17-16(29-21-19(18(17)31-23)32-24(3,4)33-21)15(26)13-14(25)12-10-27-22(28-12)20(13)34-11-8-6-5-7-9-11/h5-9,12-13,15-22,26H,10H2,1-4H3/t12-,13-,15?,16-,17+,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
(1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 494.56 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 135050442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).