3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one

C15H22O4 — CID 72993577

IUPAC3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one
SMILESCC1(C)CC2CC3=CC(=O)C(O)(CO)C3(C)C2C1O
InChIInChI=1S/C15H22O4/c1-13(2)6-8-4-9-5-10(17)15(19,7-16)14(9,3)11(8)12(13)18/h5,8,11-12,16,18-19H,4,6-7H2,1-3H3
InChIKeyBWDRVAKXNVFADI-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.65
Rot. Bonds1

About 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one

3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one (PubChem CID 72993577) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one
PubChem CID72993577
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one
SMILESCC1(C)CC2CC3=CC(=O)C(O)(CO)C3(C)C2C1O
InChIInChI=1S/C15H22O4/c1-13(2)6-8-4-9-5-10(17)15(19,7-16)14(9,3)11(8)12(13)18/h5,8,11-12,16,18-19H,4,6-7H2,1-3H3
InChIKeyBWDRVAKXNVFADI-UHFFFAOYSA-N
XLogP0.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one?
The IUPAC name of 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one (CID 72993577) is 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one.
What is the SMILES notation for 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one?
The canonical SMILES for 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one is CC1(C)CC2CC3=CC(=O)C(O)(CO)C3(C)C2C1O.
What is the InChIKey of 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one?
The InChIKey is BWDRVAKXNVFADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-13(2)6-8-4-9-5-10(17)15(19,7-16)14(9,3)11(8)12(13)18/h5,8,11-12,16,18-19H,4,6-7H2,1-3H3.
What are the key properties of 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one?
3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one has a molecular weight of 266.34 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one is sourced from PubChem (CID 72993577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).