(3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one

C16H24O3 — CID 95565599

IUPAC(3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one
SMILESC=C1CC[C@@]2(C)C(OC(C)C)=C(OC(C)C)C(=O)[C@@H]12
InChIInChI=1S/C16H24O3/c1-9(2)18-14-13(17)12-11(5)7-8-16(12,6)15(14)19-10(3)4/h9-10,12H,5,7-8H2,1-4,6H3/t12-,16-/m1/s1
InChIKeyYJOSWXMHOVHTCI-MLGOLLRUSA-N
MW264.36 g/mol
LogP3.60
Rot. Bonds4

About (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one

(3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one (PubChem CID 95565599) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one
PubChem CID95565599
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one
SMILESC=C1CC[C@@]2(C)C(OC(C)C)=C(OC(C)C)C(=O)[C@@H]12
InChIInChI=1S/C16H24O3/c1-9(2)18-14-13(17)12-11(5)7-8-16(12,6)15(14)19-10(3)4/h9-10,12H,5,7-8H2,1-4,6H3/t12-,16-/m1/s1
InChIKeyYJOSWXMHOVHTCI-MLGOLLRUSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.60
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

(5aR,8aS)-8a-methyl-2,3,5a,6,7,8-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 101274660
(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
2-[2-[(E)-2-methoxyprop-1-enyl]cyclopenten-1-yl]-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
CID 10315733
(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
(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 10560211
(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
CID 10611821
(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one
CID 10822815
(3aR,4S,6aS)-3a-chloro-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 10828115
(3aS,6aR)-3a,5,6a-trimethyl-2,3-di(propan-2-yloxy)-6H-pentalen-1-one
CID 11076776
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11290513
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11380320

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one?
The IUPAC name of (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one (CID 95565599) is (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one.
What is the SMILES notation for (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one?
The canonical SMILES for (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one is C=C1CC[C@@]2(C)C(OC(C)C)=C(OC(C)C)C(=O)[C@@H]12.
What is the InChIKey of (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one?
The InChIKey is YJOSWXMHOVHTCI-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H24O3/c1-9(2)18-14-13(17)12-11(5)7-8-16(12,6)15(14)19-10(3)4/h9-10,12H,5,7-8H2,1-4,6H3/t12-,16-/m1/s1.
What are the key properties of (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one?
(3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one has a molecular weight of 264.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-methyl-6-methylidene-2,3-di(propan-2-yloxy)-5,6a-dihydro-4H-pentalen-1-one is sourced from PubChem (CID 95565599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).