(3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one

C19H28O5 — CID 102068347

IUPAC(3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one
SMILESC=C1[C@@H]2CCC[C@H]2[C@@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@@]12OC
InChIInChI=1S/C19H28O5/c1-10(2)23-15-16(20)19(22-6)12(5)13-8-7-9-14(13)18(19,21)17(15)24-11(3)4/h10-11,13-14,21H,5,7-9H2,1-4,6H3/t13-,14+,18+,19-/m0/s1
InChIKeyCZFRXHXJLQHGCC-RAKLQZGLSA-N
MW336.43 g/mol
LogP2.73
Rot. Bonds5

About (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one

(3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one (PubChem CID 102068347) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one.

Molecular Properties

Compound Name(3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one
PubChem CID102068347
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one
SMILESC=C1[C@@H]2CCC[C@H]2[C@@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@@]12OC
InChIInChI=1S/C19H28O5/c1-10(2)23-15-16(20)19(22-6)12(5)13-8-7-9-14(13)18(19,21)17(15)24-11(3)4/h10-11,13-14,21H,5,7-9H2,1-4,6H3/t13-,14+,18+,19-/m0/s1
InChIKeyCZFRXHXJLQHGCC-RAKLQZGLSA-N
XLogP2.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The IUPAC name of (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one (CID 102068347) is (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one.
What is the SMILES notation for (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The canonical SMILES for (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one is C=C1[C@@H]2CCC[C@H]2[C@@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@@]12OC.
What is the InChIKey of (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
The InChIKey is CZFRXHXJLQHGCC-RAKLQZGLSA-N. The full InChI is InChI=1S/C19H28O5/c1-10(2)23-15-16(20)19(22-6)12(5)13-8-7-9-14(13)18(19,21)17(15)24-11(3)4/h10-11,13-14,21H,5,7-9H2,1-4,6H3/t13-,14+,18+,19-/m0/s1.
What are the key properties of (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one?
(3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one has a molecular weight of 336.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,6aR,7aR)-3b-hydroxy-6a-methoxy-7-methylidene-4,5-di(propan-2-yloxy)-2,3,3a,7a-tetrahydro-1H-cyclopenta[a]pentalen-6-one is sourced from PubChem (CID 102068347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).