1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one

C20H28O3 — CID 162932667

IUPAC1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one
SMILESCCCC(=O)[C@@]1(OC)CC=C2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C
InChIInChI=1S/C20H28O3/c1-6-7-18(21)20(22-5)9-8-15-10-17-16(13(2)12-23-17)11-19(15,4)14(20)3/h8,12,14H,6-7,9-11H2,1-5H3/t14-,19-,20+/m0/s1
InChIKeyYGNZLKUAAUAELR-PNHOKKKMSA-N
MW316.44 g/mol
LogP4.41
Rot. Bonds4

About 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one

1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one (PubChem CID 162932667) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one.

Molecular Properties

Compound Name1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one
PubChem CID162932667
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one
SMILESCCCC(=O)[C@@]1(OC)CC=C2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C
InChIInChI=1S/C20H28O3/c1-6-7-18(21)20(22-5)9-8-15-10-17-16(13(2)12-23-17)11-19(15,4)14(20)3/h8,12,14H,6-7,9-11H2,1-5H3/t14-,19-,20+/m0/s1
InChIKeyYGNZLKUAAUAELR-PNHOKKKMSA-N
XLogP4.41
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one?
The IUPAC name of 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one (CID 162932667) is 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one.
What is the SMILES notation for 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one?
The canonical SMILES for 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one is CCCC(=O)[C@@]1(OC)CC=C2Cc3occ(C)c3C[C@@]2(C)[C@@H]1C.
What is the InChIKey of 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one?
The InChIKey is YGNZLKUAAUAELR-PNHOKKKMSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-7-18(21)20(22-5)9-8-15-10-17-16(13(2)12-23-17)11-19(15,4)14(20)3/h8,12,14H,6-7,9-11H2,1-5H3/t14-,19-,20+/m0/s1.
What are the key properties of 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one?
1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one has a molecular weight of 316.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,5S,6R)-6-methoxy-3,4a,5-trimethyl-4,5,7,9-tetrahydrobenzo[f][1]benzofuran-6-yl]butan-1-one is sourced from PubChem (CID 162932667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).