(2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol

C15H26O3 — CID 156580842

IUPAC(2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol
SMILESC[C@@H]1CC[C@@H](O)C/C(CO)=C2/C[C@@](C)(CO)C[C@@H]21
InChIInChI=1S/C15H26O3/c1-10-3-4-12(18)5-11(8-16)14-7-15(2,9-17)6-13(10)14/h10,12-13,16-18H,3-9H2,1-2H3/b14-11+/t10-,12-,13-,15+/m1/s1
InChIKeyQPDXUDPCDAPTSD-BKHLEUHSSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds2

About (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol

(2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol (PubChem CID 156580842) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol.

Molecular Properties

Compound Name(2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol
PubChem CID156580842
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol
SMILESC[C@@H]1CC[C@@H](O)C/C(CO)=C2/C[C@@](C)(CO)C[C@@H]21
InChIInChI=1S/C15H26O3/c1-10-3-4-12(18)5-11(8-16)14-7-15(2,9-17)6-13(10)14/h10,12-13,16-18H,3-9H2,1-2H3/b14-11+/t10-,12-,13-,15+/m1/s1
InChIKeyQPDXUDPCDAPTSD-BKHLEUHSSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol?
The IUPAC name of (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol (CID 156580842) is (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol.
What is the SMILES notation for (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol?
The canonical SMILES for (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol is C[C@@H]1CC[C@@H](O)C/C(CO)=C2/C[C@@](C)(CO)C[C@@H]21.
What is the InChIKey of (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol?
The InChIKey is QPDXUDPCDAPTSD-BKHLEUHSSA-N. The full InChI is InChI=1S/C15H26O3/c1-10-3-4-12(18)5-11(8-16)14-7-15(2,9-17)6-13(10)14/h10,12-13,16-18H,3-9H2,1-2H3/b14-11+/t10-,12-,13-,15+/m1/s1.
What are the key properties of (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol?
(2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aE,6R,9R,9aR)-2,4-bis(hydroxymethyl)-2,9-dimethyl-1,3,5,6,7,8,9,9a-octahydrocyclopenta[8]annulen-6-ol is sourced from PubChem (CID 156580842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).