(4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one

C20H28O2 — CID 102135965

IUPAC(4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)=CC(=O)/C=C(\C)[C@H]1CC[C@]2(C)CC(=O)C=C(C)[C@H]2C1
InChIInChI=1S/C20H28O2/c1-13(2)8-17(21)9-14(3)16-6-7-20(5)12-18(22)10-15(4)19(20)11-16/h8-10,16,19H,6-7,11-12H2,1-5H3/b14-9+/t16-,19+,20+/m0/s1
InChIKeyIIKVFKAVHHXLRJ-FUMVSLGASA-N
MW300.44 g/mol
LogP4.81
Rot. Bonds3

About (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one

(4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 102135965) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID102135965
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(C)=CC(=O)/C=C(\C)[C@H]1CC[C@]2(C)CC(=O)C=C(C)[C@H]2C1
InChIInChI=1S/C20H28O2/c1-13(2)8-17(21)9-14(3)16-6-7-20(5)12-18(22)10-15(4)19(20)11-16/h8-10,16,19H,6-7,11-12H2,1-5H3/b14-9+/t16-,19+,20+/m0/s1
InChIKeyIIKVFKAVHHXLRJ-FUMVSLGASA-N
XLogP4.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one (CID 102135965) is (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one is CC(C)=CC(=O)/C=C(\C)[C@H]1CC[C@]2(C)CC(=O)C=C(C)[C@H]2C1.
What is the InChIKey of (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is IIKVFKAVHHXLRJ-FUMVSLGASA-N. The full InChI is InChI=1S/C20H28O2/c1-13(2)8-17(21)9-14(3)16-6-7-20(5)12-18(22)10-15(4)19(20)11-16/h8-10,16,19H,6-7,11-12H2,1-5H3/b14-9+/t16-,19+,20+/m0/s1.
What are the key properties of (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one?
(4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 300.44 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aR)-4,8a-dimethyl-6-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]-1,4a,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 102135965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).