(2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol

C16H28O — CID 139584314

IUPAC(2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol
SMILESC[C@H]1C[C@H]2[C@@H](O)[C@H]3CC(C)(C)C[C@H]3[C@]2(C)[C@H]1C
InChIInChI=1S/C16H28O/c1-9-6-12-14(17)11-7-15(3,4)8-13(11)16(12,5)10(9)2/h9-14,17H,6-8H2,1-5H3/t9-,10-,11-,12-,13+,14-,16+/m0/s1
InChIKeyJXTINQFFOKAJPL-CVEYVTCZSA-N
MW236.40 g/mol
LogP3.71
Rot. Bonds

About (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol

(2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol (PubChem CID 139584314) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol.

Molecular Properties

Compound Name(2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol
PubChem CID139584314
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name(2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol
SMILESC[C@H]1C[C@H]2[C@@H](O)[C@H]3CC(C)(C)C[C@H]3[C@]2(C)[C@H]1C
InChIInChI=1S/C16H28O/c1-9-6-12-14(17)11-7-15(3,4)8-13(11)16(12,5)10(9)2/h9-14,17H,6-8H2,1-5H3/t9-,10-,11-,12-,13+,14-,16+/m0/s1
InChIKeyJXTINQFFOKAJPL-CVEYVTCZSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol?
The IUPAC name of (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol (CID 139584314) is (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol.
What is the SMILES notation for (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol?
The canonical SMILES for (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol is C[C@H]1C[C@H]2[C@@H](O)[C@H]3CC(C)(C)C[C@H]3[C@]2(C)[C@H]1C.
What is the InChIKey of (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol?
The InChIKey is JXTINQFFOKAJPL-CVEYVTCZSA-N. The full InChI is InChI=1S/C16H28O/c1-9-6-12-14(17)11-7-15(3,4)8-13(11)16(12,5)10(9)2/h9-14,17H,6-8H2,1-5H3/t9-,10-,11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol?
(2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol has a molecular weight of 236.40 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol is sourced from PubChem (CID 139584314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).