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

C16H24O3 — CID 10515764

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

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

(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one (PubChem CID 10515764) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
PubChem CID10515764
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
SMILESC=C1CC[C@@]2(C)C(=O)C(OC(C)C)=C(OC(C)C)[C@@H]12
InChIInChI=1S/C16H24O3/c1-9(2)18-13-12-11(5)7-8-16(12,6)15(17)14(13)19-10(3)4/h9-10,12H,5,7-8H2,1-4,6H3/t12-,16-/m1/s1
InChIKeyQDWXOBOGLRBQBV-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

(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
CID 10611821
2-(dimethylamino)-2-methyl-4,5-di(propan-2-yloxy)cyclopent-4-ene-1,3-dione
CID 11108396
4-methylidene-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 134993860
(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 14942206
6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-ol
CID 10801579
2-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydronaphthalen-1-one
CID 74397074
(1R,5S)-7-methylidene-5-propan-2-ylbicyclo[3.2.0]heptan-2-one
CID 11480629
(3aR,3bS,6aS,7aS)-5,5,7a-trimethyl-3-methylidene-2,3a,3b,4,6,6a-hexahydro-1H-cyclopenta[a]pentalen-7-one
CID 11333453
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
5,5-dimethyl-3-(4-propan-2-yloxyphenyl)cyclohex-2-en-1-one
CID 65177399
(8R,9S,13S,14S)-3,3-dimethoxy-13-methyl-16-methylidene-2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 66867509

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one?
The IUPAC name of (3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one (CID 10515764) is (3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one.
What is the SMILES notation for (3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one?
The canonical SMILES for (3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one is C=C1CC[C@@]2(C)C(=O)C(OC(C)C)=C(OC(C)C)[C@@H]12.
What is the InChIKey of (3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one?
The InChIKey is QDWXOBOGLRBQBV-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H24O3/c1-9(2)18-13-12-11(5)7-8-16(12,6)15(17)14(13)19-10(3)4/h9-10,12H,5,7-8H2,1-4,6H3/t12-,16-/m1/s1.
What are the key properties of (3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one?
(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-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 (3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one is sourced from PubChem (CID 10515764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).