(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol

C20H34O5 — CID 163009944

IUPAC(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESCC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
InChIInChI=1S/C20H34O5/c1-12-6-5-8-20(4)9-7-13(10-14(12)20)19(2,3)25-18-17(23)16(22)15(21)11-24-18/h6,13-18,21-23H,5,7-11H2,1-4H3/t13-,14+,15-,16+,17-,18+,20-/m1/s1
InChIKeyWCTJDTMLKUKOFI-HVNSQJPHSA-N
MW354.49 g/mol
LogP2.38
Rot. Bonds3

About (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol (PubChem CID 163009944) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol
PubChem CID163009944
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESCC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
InChIInChI=1S/C20H34O5/c1-12-6-5-8-20(4)9-7-13(10-14(12)20)19(2,3)25-18-17(23)16(22)15(21)11-24-18/h6,13-18,21-23H,5,7-11H2,1-4H3/t13-,14+,15-,16+,17-,18+,20-/m1/s1
InChIKeyWCTJDTMLKUKOFI-HVNSQJPHSA-N
XLogP2.38
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-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 (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol (CID 163009944) is (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol is CC1=CCC[C@]2(C)CC[C@@H](C(C)(C)O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12.
What is the InChIKey of (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol?
The InChIKey is WCTJDTMLKUKOFI-HVNSQJPHSA-N. The full InChI is InChI=1S/C20H34O5/c1-12-6-5-8-20(4)9-7-13(10-14(12)20)19(2,3)25-18-17(23)16(22)15(21)11-24-18/h6,13-18,21-23H,5,7-11H2,1-4H3/t13-,14+,15-,16+,17-,18+,20-/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol has a molecular weight of 354.49 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[2-[(2R,4aR,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]oxane-3,4,5-triol is sourced from PubChem (CID 163009944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).