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

C13H18O2 — CID 10560211

IUPAC(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
SMILESC=C1CC[C@@]2(C)C=C(OC(C)C)C(=O)[C@@H]12
InChIInChI=1S/C13H18O2/c1-8(2)15-10-7-13(4)6-5-9(3)11(13)12(10)14/h7-8,11H,3,5-6H2,1-2,4H3/t11-,13+/m1/s1
InChIKeyIEHJDUXXVXDXBX-YPMHNXCESA-N
MW206.28 g/mol
LogP2.85
Rot. Bonds2

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

(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one (PubChem CID 10560211) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
PubChem CID10560211
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
SMILESC=C1CC[C@@]2(C)C=C(OC(C)C)C(=O)[C@@H]12
InChIInChI=1S/C13H18O2/c1-8(2)15-10-7-13(4)6-5-9(3)11(13)12(10)14/h7-8,11H,3,5-6H2,1-2,4H3/t11-,13+/m1/s1
InChIKeyIEHJDUXXVXDXBX-YPMHNXCESA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropylidene-8-isopropoxy-10-methylspiro[4.5]dec-7-en-6-one
CID 23451695
(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
(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
(3aR,5R,6aR)-5-methoxy-1,1-dimethyl-4,5,6,6a-tetrahydro-3aH-pentalene-2-carbaldehyde
CID 101496610
4-Tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
CID 134919371
2-Isobutylidene-8-isopropoxy-10-methylspiro[4.5]dec-7-en-6-one
CID 53650404
3-Isobutoxy-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 59446069
(6aR)-3-(2-methylpropoxy)-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
CID 143749112
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one?
The IUPAC name of (3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one (CID 10560211) is (3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one?
The canonical SMILES for (3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one is C=C1CC[C@@]2(C)C=C(OC(C)C)C(=O)[C@@H]12.
What is the InChIKey of (3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one?
The InChIKey is IEHJDUXXVXDXBX-YPMHNXCESA-N. The full InChI is InChI=1S/C13H18O2/c1-8(2)15-10-7-13(4)6-5-9(3)11(13)12(10)14/h7-8,11H,3,5-6H2,1-2,4H3/t11-,13+/m1/s1.
What are the key properties of (3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one?
(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one is sourced from PubChem (CID 10560211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).