(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

C16H24O2 — CID 10060589

IUPAC(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCO[C@H]1C(=O)C(C)=C2CCC(C)=CC[C@]2(C)[C@H]1C
InChIInChI=1S/C16H24O2/c1-10-6-7-13-11(2)14(17)15(18-5)12(3)16(13,4)9-8-10/h8,12,15H,6-7,9H2,1-5H3/t12-,15+,16+/m0/s1
InChIKeyBACDYFMVVCEZJI-APHBMKBZSA-N
MW248.37 g/mol
LogP3.67
Rot. Bonds1

About (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (PubChem CID 10060589) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.

Molecular Properties

Compound Name(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
PubChem CID10060589
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCO[C@H]1C(=O)C(C)=C2CCC(C)=CC[C@]2(C)[C@H]1C
InChIInChI=1S/C16H24O2/c1-10-6-7-13-11(2)14(17)15(18-5)12(3)16(13,4)9-8-10/h8,12,15H,6-7,9H2,1-5H3/t12-,15+,16+/m0/s1
InChIKeyBACDYFMVVCEZJI-APHBMKBZSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.67
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 (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The IUPAC name of (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (CID 10060589) is (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.
What is the SMILES notation for (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The canonical SMILES for (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is CO[C@H]1C(=O)C(C)=C2CCC(C)=CC[C@]2(C)[C@H]1C.
What is the InChIKey of (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The InChIKey is BACDYFMVVCEZJI-APHBMKBZSA-N. The full InChI is InChI=1S/C16H24O2/c1-10-6-7-13-11(2)14(17)15(18-5)12(3)16(13,4)9-8-10/h8,12,15H,6-7,9H2,1-5H3/t12-,15+,16+/m0/s1.
What are the key properties of (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is sourced from PubChem (CID 10060589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).