(2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one

C15H22O3 — CID 139589726

IUPAC(2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one
SMILESC[C@@H]1[C@@H](O)C[C@]2(O)CC3=C(CC(C)(C)C3=O)[C@]12C
InChIInChI=1S/C15H22O3/c1-8-11(16)7-15(18)5-9-10(14(8,15)4)6-13(2,3)12(9)17/h8,11,16,18H,5-7H2,1-4H3/t8-,11+,14+,15-/m1/s1
InChIKeyMQUPOEIKDGBILH-OYADJFAXSA-N
MW250.34 g/mol
LogP1.82
Rot. Bonds

About (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one

(2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one (PubChem CID 139589726) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one.

Molecular Properties

Compound Name(2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one
PubChem CID139589726
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one
SMILESC[C@@H]1[C@@H](O)C[C@]2(O)CC3=C(CC(C)(C)C3=O)[C@]12C
InChIInChI=1S/C15H22O3/c1-8-11(16)7-15(18)5-9-10(14(8,15)4)6-13(2,3)12(9)17/h8,11,16,18H,5-7H2,1-4H3/t8-,11+,14+,15-/m1/s1
InChIKeyMQUPOEIKDGBILH-OYADJFAXSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The IUPAC name of (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one (CID 139589726) is (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one.
What is the SMILES notation for (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The canonical SMILES for (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one is C[C@@H]1[C@@H](O)C[C@]2(O)CC3=C(CC(C)(C)C3=O)[C@]12C.
What is the InChIKey of (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The InChIKey is MQUPOEIKDGBILH-OYADJFAXSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-11(16)7-15(18)5-9-10(14(8,15)4)6-13(2,3)12(9)17/h8,11,16,18H,5-7H2,1-4H3/t8-,11+,14+,15-/m1/s1.
What are the key properties of (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
(2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one has a molecular weight of 250.34 g/mol, XLogP of 1.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aS,7aR)-2,7a-dihydroxy-3,3a,5,5-tetramethyl-2,3,4,7-tetrahydro-1H-cyclopenta[a]pentalen-6-one is sourced from PubChem (CID 139589726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).