(4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one

C15H22O2 — CID 102134107

IUPAC(4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one
SMILESC=C1CC[C@H]2C(C)(C)C[C@]3(C)CC(=O)OC[C@]123
InChIInChI=1S/C15H22O2/c1-10-5-6-11-13(2,3)8-14(4)7-12(16)17-9-15(10,11)14/h11H,1,5-9H2,2-4H3/t11-,14-,15-/m0/s1
InChIKeyJIUZKSJHAHJEFM-CQDKDKBSSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds

About (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one

(4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one (PubChem CID 102134107) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one.

Molecular Properties

Compound Name(4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one
PubChem CID102134107
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one
SMILESC=C1CC[C@H]2C(C)(C)C[C@]3(C)CC(=O)OC[C@]123
InChIInChI=1S/C15H22O2/c1-10-5-6-11-13(2,3)8-14(4)7-12(16)17-9-15(10,11)14/h11H,1,5-9H2,2-4H3/t11-,14-,15-/m0/s1
InChIKeyJIUZKSJHAHJEFM-CQDKDKBSSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one with MolForge

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Related Compounds

Ethyl 4-methylidenetricyclo[3.3.3.01,5]undecane-2-carboxylate
CID 14143762
Ethyl 10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undecane-2-carboxylate
CID 15924075
(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one
CID 163106731
Methyl 3-methyleneoctahydro-1-pentalenecarboxylate
CID 578318
(4aR,7aS)-7a-methyl-7-methylidene-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 7140309
(4aR,7aR)-7a-methyl-7-methylidene-4,4a,5,6-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 92331335
Ethyl 3-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)propanoate
CID 15599967
10-Prop-1-en-2-yl-8-oxatricyclo[5.3.1.02,6]undecan-9-one
CID 21301449
Ethyl 2-(2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl)acetate
CID 54288365
4,7,7-trimethyl-5-methylidene-4,4a,6,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
CID 89213359
4,11-Dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one
CID 91408701
4-Methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one
CID 123391718

Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one?
The IUPAC name of (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one (CID 102134107) is (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one.
What is the SMILES notation for (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one?
The canonical SMILES for (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one is C=C1CC[C@H]2C(C)(C)C[C@]3(C)CC(=O)OC[C@]123.
What is the InChIKey of (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one?
The InChIKey is JIUZKSJHAHJEFM-CQDKDKBSSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-6-11-13(2,3)8-14(4)7-12(16)17-9-15(10,11)14/h11H,1,5-9H2,2-4H3/t11-,14-,15-/m0/s1.
What are the key properties of (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one?
(4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one is sourced from PubChem (CID 102134107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).