(3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol

C15H26O3 — CID 170989688

IUPAC(3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol
SMILESCC1(C)C[C@@H]2C[C@@]3(O)CC[C@@](O)(CO)[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C15H26O3/c1-12(2)6-10-7-14(17)4-5-15(18,9-16)13(14,3)11(10)8-12/h10-11,16-18H,4-9H2,1-3H3/t10-,11-,13+,14+,15-/m1/s1
InChIKeyJFRXTFKWEKHCKW-NKQKNBIVSA-N
MW254.37 g/mol
LogP1.70
Rot. Bonds1

About (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol

(3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol (PubChem CID 170989688) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol.

Molecular Properties

Compound Name(3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol
PubChem CID170989688
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol
SMILESCC1(C)C[C@@H]2C[C@@]3(O)CC[C@@](O)(CO)[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C15H26O3/c1-12(2)6-10-7-14(17)4-5-15(18,9-16)13(14,3)11(10)8-12/h10-11,16-18H,4-9H2,1-3H3/t10-,11-,13+,14+,15-/m1/s1
InChIKeyJFRXTFKWEKHCKW-NKQKNBIVSA-N
XLogP1.70
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol?
The IUPAC name of (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol (CID 170989688) is (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol.
What is the SMILES notation for (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol?
The canonical SMILES for (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol is CC1(C)C[C@@H]2C[C@@]3(O)CC[C@@](O)(CO)[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol?
The InChIKey is JFRXTFKWEKHCKW-NKQKNBIVSA-N. The full InChI is InChI=1S/C15H26O3/c1-12(2)6-10-7-14(17)4-5-15(18,9-16)13(14,3)11(10)8-12/h10-11,16-18H,4-9H2,1-3H3/t10-,11-,13+,14+,15-/m1/s1.
What are the key properties of (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol?
(3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol has a molecular weight of 254.37 g/mol, XLogP of 1.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,3bR,6aR,7aS)-3-(hydroxymethyl)-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-3,7a-diol is sourced from PubChem (CID 170989688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).