(2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C24H40O4 — CID 67770073

IUPAC(2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCC(C)=CCC[C@@H](C)CCC=C(O)[C@@H]1[C@@H]2CC(CCOCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H40O4/c1-17(2)6-4-7-18(3)8-5-9-22(26)24-21-15-19(10-12-28-13-11-25)14-20(21)16-23(24)27/h6,9,14,18,20-21,23-27H,4-5,7-8,10-13,15-16H2,1-3H3/t18-,20-,21-,23-,24+/m1/s1
InChIKeyJVSONVSELXBDTQ-LGZLLEBASA-N
MW392.58 g/mol
LogP4.93
Rot. Bonds12

About (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 67770073) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID67770073
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCC(C)=CCC[C@@H](C)CCC=C(O)[C@@H]1[C@@H]2CC(CCOCCO)=C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H40O4/c1-17(2)6-4-7-18(3)8-5-9-22(26)24-21-15-19(10-12-28-13-11-25)14-20(21)16-23(24)27/h6,9,14,18,20-21,23-27H,4-5,7-8,10-13,15-16H2,1-3H3/t18-,20-,21-,23-,24+/m1/s1
InChIKeyJVSONVSELXBDTQ-LGZLLEBASA-N
XLogP4.93
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

Cyclooctat-9-ene-5,7-diol
CID 90658403
Clavufuranolide A
CID 171119627
Clavurol F
CID 171119637
Cyclooctat-9-en-5,7-diol
CID 134692035
Brassicicene H
CID 139585185
(1S,3S,4S,6S,7R,8R,12S)-12-(1,3-dihydroxypropan-2-yl)-4-ethyl-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
CID 163188394
(1R,3R,4R,6R,7S,8S,12R)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
CID 163191131
(1S,4R,7S,8R,9S,13R,14S)-4-(methoxymethyl)-8,14-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9,13-triol
CID 163040672
(1R,3R,4R,6R,7S,10Z,12R)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
CID 172013146
(1R,2S,3R,3aS)-1-(8-hydroxyoct-1-enyl)-3-[(2R)-oxan-2-yl]-1,2,3,3a,4,5-hexahydropentalen-2-ol
CID 57102274
1-[(1R,2R,3aR,6aS)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]-8-methoxyoctan-1-one
CID 57199702
(5S)-1-[(1R,2R,3aR,6aR)-2-hydroxy-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]-5,9-dimethyldec-8-en-1-one
CID 57274584

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 67770073) is (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CC(C)=CCC[C@@H](C)CCC=C(O)[C@@H]1[C@@H]2CC(CCOCCO)=C[C@@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is JVSONVSELXBDTQ-LGZLLEBASA-N. The full InChI is InChI=1S/C24H40O4/c1-17(2)6-4-7-18(3)8-5-9-22(26)24-21-15-19(10-12-28-13-11-25)14-20(21)16-23(24)27/h6,9,14,18,20-21,23-27H,4-5,7-8,10-13,15-16H2,1-3H3/t18-,20-,21-,23-,24+/m1/s1.
What are the key properties of (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 392.58 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,6aR)-3-[(5R)-1-hydroxy-5,9-dimethyldeca-1,8-dienyl]-5-[2-(2-hydroxyethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 67770073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).