(3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one

C16H24O9 — CID 102327087

IUPAC(3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1C[C@H](O)[C@H](O)C(=O)O1
InChIInChI=1S/C16H24O9/c1-15(2)22-10-9(7-5-6(17)8(18)13(19)20-7)21-14-12(11(10)23-15)24-16(3,4)25-14/h6-12,14,17-18H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-,12+,14+/m0/s1
InChIKeyMLYDNHOLLUOTLE-YHPCNSJVSA-N
MW360.36 g/mol
LogP-0.58
Rot. Bonds1

About (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one

(3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one (PubChem CID 102327087) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one.

Molecular Properties

Compound Name(3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one
PubChem CID102327087
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1C[C@H](O)[C@H](O)C(=O)O1
InChIInChI=1S/C16H24O9/c1-15(2)22-10-9(7-5-6(17)8(18)13(19)20-7)21-14-12(11(10)23-15)24-16(3,4)25-14/h6-12,14,17-18H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-,12+,14+/m0/s1
InChIKeyMLYDNHOLLUOTLE-YHPCNSJVSA-N
XLogP-0.58
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one?
The IUPAC name of (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one (CID 102327087) is (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one.
What is the SMILES notation for (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one?
The canonical SMILES for (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@H]1C[C@H](O)[C@H](O)C(=O)O1.
What is the InChIKey of (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one?
The InChIKey is MLYDNHOLLUOTLE-YHPCNSJVSA-N. The full InChI is InChI=1S/C16H24O9/c1-15(2)22-10-9(7-5-6(17)8(18)13(19)20-7)21-14-12(11(10)23-15)24-16(3,4)25-14/h6-12,14,17-18H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-,12+,14+/m0/s1.
What are the key properties of (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one?
(3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one has a molecular weight of 360.36 g/mol, XLogP of -0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-3,4-dihydroxy-6-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxan-2-one is sourced from PubChem (CID 102327087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).