(3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one

C18H28O5 — CID 10496213

IUPAC(3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one
SMILESC=C1C(C)C(C)[C@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@]12OC
InChIInChI=1S/C18H28O5/c1-9(2)22-14-15(19)18(21-8)13(7)11(5)12(6)17(18,20)16(14)23-10(3)4/h9-12,20H,7H2,1-6,8H3/t11?,12?,17-,18+/m0/s1
InChIKeyCOGGIISBGOOPNN-XHEDQKCFSA-N
MW324.42 g/mol
LogP2.59
Rot. Bonds5

About (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one

(3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one (PubChem CID 10496213) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one
PubChem CID10496213
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one
SMILESC=C1C(C)C(C)[C@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@]12OC
InChIInChI=1S/C18H28O5/c1-9(2)22-14-15(19)18(21-8)13(7)11(5)12(6)17(18,20)16(14)23-10(3)4/h9-12,20H,7H2,1-6,8H3/t11?,12?,17-,18+/m0/s1
InChIKeyCOGGIISBGOOPNN-XHEDQKCFSA-N
XLogP2.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.59
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 (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one?
The IUPAC name of (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one (CID 10496213) is (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one?
The canonical SMILES for (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one is C=C1C(C)C(C)[C@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@]12OC.
What is the InChIKey of (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one?
The InChIKey is COGGIISBGOOPNN-XHEDQKCFSA-N. The full InChI is InChI=1S/C18H28O5/c1-9(2)22-14-15(19)18(21-8)13(7)11(5)12(6)17(18,20)16(14)23-10(3)4/h9-12,20H,7H2,1-6,8H3/t11?,12?,17-,18+/m0/s1.
What are the key properties of (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one?
(3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one has a molecular weight of 324.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-hydroxy-6a-methoxy-4,5-dimethyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one is sourced from PubChem (CID 10496213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).