(3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one

C16H24O2 — CID 138966582

IUPAC(3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one
SMILESC=CC[C@@]12CCC(=O)[C@]1(C)C=C(C)C[C@H]2COC
InChIInChI=1S/C16H24O2/c1-5-7-16-8-6-14(17)15(16,3)10-12(2)9-13(16)11-18-4/h5,10,13H,1,6-9,11H2,2-4H3/t13-,15-,16-/m0/s1
InChIKeyPKBCDRLRBICOQS-BPUTZDHNSA-N
MW248.37 g/mol
LogP3.53
Rot. Bonds4

About (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one

(3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one (PubChem CID 138966582) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one.

Molecular Properties

Compound Name(3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one
PubChem CID138966582
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one
SMILESC=CC[C@@]12CCC(=O)[C@]1(C)C=C(C)C[C@H]2COC
InChIInChI=1S/C16H24O2/c1-5-7-16-8-6-14(17)15(16,3)10-12(2)9-13(16)11-18-4/h5,10,13H,1,6-9,11H2,2-4H3/t13-,15-,16-/m0/s1
InChIKeyPKBCDRLRBICOQS-BPUTZDHNSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one?
The IUPAC name of (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one (CID 138966582) is (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one.
What is the SMILES notation for (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one?
The canonical SMILES for (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one is C=CC[C@@]12CCC(=O)[C@]1(C)C=C(C)C[C@H]2COC.
What is the InChIKey of (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one?
The InChIKey is PKBCDRLRBICOQS-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-7-16-8-6-14(17)15(16,3)10-12(2)9-13(16)11-18-4/h5,10,13H,1,6-9,11H2,2-4H3/t13-,15-,16-/m0/s1.
What are the key properties of (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one?
(3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one has a molecular weight of 248.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one is sourced from PubChem (CID 138966582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).