(3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol

C15H24O3 — CID 11459417

IUPAC(3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol
SMILESC[C@@]1(CO)C[C@H]2[C@@H](C1)[C@]1(C)CCC(CO)=C1[C@@H]2O
InChIInChI=1S/C15H24O3/c1-14(8-17)5-10-11(6-14)15(2)4-3-9(7-16)12(15)13(10)18/h10-11,13,16-18H,3-8H2,1-2H3/t10-,11+,13+,14+,15-/m0/s1
InChIKeyRTRNIJJMGPYEML-JHOKLZQASA-N
MW252.35 g/mol
LogP1.47
Rot. Bonds2

About (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol

(3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol (PubChem CID 11459417) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol.

Molecular Properties

Compound Name(3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol
PubChem CID11459417
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol
SMILESC[C@@]1(CO)C[C@H]2[C@@H](C1)[C@]1(C)CCC(CO)=C1[C@@H]2O
InChIInChI=1S/C15H24O3/c1-14(8-17)5-10-11(6-14)15(2)4-3-9(7-16)12(15)13(10)18/h10-11,13,16-18H,3-8H2,1-2H3/t10-,11+,13+,14+,15-/m0/s1
InChIKeyRTRNIJJMGPYEML-JHOKLZQASA-N
XLogP1.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-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

Subergorgiol
CID 636436
trans-(1S,2R)-2-[(1R,2E,3S)-3-hydroxy-2-(1-hydroxypropan-2-ylidene)-1-methylcyclobutyl]-4,4-dimethylcyclopentan-1-ol
CID 21609781
Chondroterpene G
CID 139589730
Silphiperfol-5-en-3-ol A
CID 91747331
(1R,2R,5S,6S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-3-en-6-ol
CID 14313790
(1R,2S,5S,6S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undec-3-en-6-ol
CID 14313791
[(1R,2S,5R,8R,9S)-2,5,9-trimethyl-3-tricyclo[6.3.0.01,5]undec-3-enyl]methanol
CID 12040933
2b-Hydroxytrichoacorenol
CID 139583466
Phomalairdenol C
CID 139584129
Antrodin C
CID 139585100
Phomalairdenol D
CID 139585683
(1R,3aR,6aS,7S,7aS)-3a,5,5,7a-tetramethyl-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalene-1,7-diol
CID 139586482

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol?
The IUPAC name of (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol (CID 11459417) is (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol.
What is the SMILES notation for (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol?
The canonical SMILES for (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol is C[C@@]1(CO)C[C@H]2[C@@H](C1)[C@]1(C)CCC(CO)=C1[C@@H]2O.
What is the InChIKey of (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol?
The InChIKey is RTRNIJJMGPYEML-JHOKLZQASA-N. The full InChI is InChI=1S/C15H24O3/c1-14(8-17)5-10-11(6-14)15(2)4-3-9(7-16)12(15)13(10)18/h10-11,13,16-18H,3-8H2,1-2H3/t10-,11+,13+,14+,15-/m0/s1.
What are the key properties of (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol?
(3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol has a molecular weight of 252.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,5S,6aS,7R)-1,5-bis(hydroxymethyl)-3a,5-dimethyl-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-7-ol is sourced from PubChem (CID 11459417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).