(3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one

C21H32O6 — CID 11360995

IUPAC(3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C3=C(OCCO)C(C)(C)C[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C21H32O6/c1-11(2)26-17-16(23)14-9-13-10-20(5,6)18(25-8-7-22)15(13)21(14,24)19(17)27-12(3)4/h11-14,22,24H,7-10H2,1-6H3/t13-,14-,21-/m0/s1
InChIKeySIAXHCHIJMMWQI-RXSFTSLZSA-N
MW380.48 g/mol
LogP2.69
Rot. Bonds7

About (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one

(3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one (PubChem CID 11360995) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one
PubChem CID11360995
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C3=C(OCCO)C(C)(C)C[C@@H]3C[C@H]2C1=O
InChIInChI=1S/C21H32O6/c1-11(2)26-17-16(23)14-9-13-10-20(5,6)18(25-8-7-22)15(13)21(14,24)19(17)27-12(3)4/h11-14,22,24H,7-10H2,1-6H3/t13-,14-,21-/m0/s1
InChIKeySIAXHCHIJMMWQI-RXSFTSLZSA-N
XLogP2.69
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one?
The IUPAC name of (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one (CID 11360995) is (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one.
What is the SMILES notation for (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one?
The canonical SMILES for (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one is CC(C)OC1=C(OC(C)C)[C@@]2(O)C3=C(OCCO)C(C)(C)C[C@@H]3C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one?
The InChIKey is SIAXHCHIJMMWQI-RXSFTSLZSA-N. The full InChI is InChI=1S/C21H32O6/c1-11(2)26-17-16(23)14-9-13-10-20(5,6)18(25-8-7-22)15(13)21(14,24)19(17)27-12(3)4/h11-14,22,24H,7-10H2,1-6H3/t13-,14-,21-/m0/s1.
What are the key properties of (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one?
(3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one has a molecular weight of 380.48 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS,7aR)-3a-hydroxy-4-(2-hydroxyethoxy)-5,5-dimethyl-2,3-di(propan-2-yloxy)-6,6a,7,7a-tetrahydrocyclopenta[a]pentalen-1-one is sourced from PubChem (CID 11360995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).