(3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one

C17H26O3 — CID 11076776

IUPAC(3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one
SMILESCC1=C[C@]2(C)C(OC(C)C)=C(OC(C)C)C(=O)[C@]2(C)C1
InChIInChI=1S/C17H26O3/c1-10(2)19-13-14(18)16(6)8-12(5)9-17(16,7)15(13)20-11(3)4/h9-11H,8H2,1-7H3/t16-,17+/m0/s1
InChIKeyVVMBRSGJEPGJRM-DLBZAZTESA-N
MW278.39 g/mol
LogP3.99
Rot. Bonds4

About (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one

(3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one (PubChem CID 11076776) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one
PubChem CID11076776
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one
SMILESCC1=C[C@]2(C)C(OC(C)C)=C(OC(C)C)C(=O)[C@]2(C)C1
InChIInChI=1S/C17H26O3/c1-10(2)19-13-14(18)16(6)8-12(5)9-17(16,7)15(13)20-11(3)4/h9-11H,8H2,1-7H3/t16-,17+/m0/s1
InChIKeyVVMBRSGJEPGJRM-DLBZAZTESA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-4-tert-butyl-2-ethoxy-5-ethylidenecyclopent-2-en-1-one
CID 134996474
(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
CID 10515764
(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one
CID 10540581
2-Cyclopenten-1-one, 4-(1,1-dimethylethyl)-2-ethoxy-5-methylene-
CID 11458227
(3aR,6aS)-2,3-diisopropoxy-3a-methyl-6-methylene-4,5,6,6a-tetrahydro-1(3aH)-pentalenone
CID 95565599

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one?
The IUPAC name of (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one (CID 11076776) is (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one.
What is the SMILES notation for (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one?
The canonical SMILES for (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one is CC1=C[C@]2(C)C(OC(C)C)=C(OC(C)C)C(=O)[C@]2(C)C1.
What is the InChIKey of (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one?
The InChIKey is VVMBRSGJEPGJRM-DLBZAZTESA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)19-13-14(18)16(6)8-12(5)9-17(16,7)15(13)20-11(3)4/h9-11H,8H2,1-7H3/t16-,17+/m0/s1.
What are the key properties of (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one?
(3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one has a molecular weight of 278.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one is sourced from PubChem (CID 11076776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).