(3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

C16H28O7 — CID 57340434

IUPAC(3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC(C)C1=C[C@H](O)[C@@](C)(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CC1
InChIInChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h6,8,10-15,17-21H,4-5,7H2,1-3H3/t10?,11-,12+,13-,14?,15-,16-/m0/s1
InChIKeyHDVPJYNBUXNSEW-QWXDJCMXSA-N
MW332.39 g/mol
LogP-0.70
Rot. Bonds4

About (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

(3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (PubChem CID 57340434) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
PubChem CID57340434
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC(C)C1=C[C@H](O)[C@@](C)(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CC1
InChIInChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h6,8,10-15,17-21H,4-5,7H2,1-3H3/t10?,11-,12+,13-,14?,15-,16-/m0/s1
InChIKeyHDVPJYNBUXNSEW-QWXDJCMXSA-N
XLogP-0.70
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (CID 57340434) is (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol is CC(C)C1=C[C@H](O)[C@@](C)(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)CC1.
What is the InChIKey of (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is HDVPJYNBUXNSEW-QWXDJCMXSA-N. The full InChI is InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h6,8,10-15,17-21H,4-5,7H2,1-3H3/t10?,11-,12+,13-,14?,15-,16-/m0/s1.
What are the key properties of (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
(3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 57340434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).