3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one

C25H34O4 — CID 44581747

IUPAC3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H]3OC=CC[C@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
InChIInChI=1S/C25H34O4/c1-15-8-9-20-24(4,12-10-21-25(20,5)11-7-13-28-21)19(15)14-18-22(26)16(2)17(3)29-23(18)27-6/h7,13,19-21H,1,8-12,14H2,2-6H3/t19-,20-,21-,24-,25-/m1/s1
InChIKeySCHPGLGCBCJZKD-PNRNOZNXSA-N
MW398.54 g/mol
LogP5.50
Rot. Bonds3

About 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one

3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one (PubChem CID 44581747) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one.

Molecular Properties

Compound Name3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
PubChem CID44581747
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
SMILESC=C1CC[C@@H]2[C@](C)(CC[C@H]3OC=CC[C@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O
InChIInChI=1S/C25H34O4/c1-15-8-9-20-24(4,12-10-21-25(20,5)11-7-13-28-21)19(15)14-18-22(26)16(2)17(3)29-23(18)27-6/h7,13,19-21H,1,8-12,14H2,2-6H3/t19-,20-,21-,24-,25-/m1/s1
InChIKeySCHPGLGCBCJZKD-PNRNOZNXSA-N
XLogP5.50
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one?
The IUPAC name of 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one (CID 44581747) is 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one.
What is the SMILES notation for 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one?
The canonical SMILES for 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one is C=C1CC[C@@H]2[C@](C)(CC[C@H]3OC=CC[C@]23C)[C@@H]1Cc1c(OC)oc(C)c(C)c1=O.
What is the InChIKey of 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one?
The InChIKey is SCHPGLGCBCJZKD-PNRNOZNXSA-N. The full InChI is InChI=1S/C25H34O4/c1-15-8-9-20-24(4,12-10-21-25(20,5)11-7-13-28-21)19(15)14-18-22(26)16(2)17(3)29-23(18)27-6/h7,13,19-21H,1,8-12,14H2,2-6H3/t19-,20-,21-,24-,25-/m1/s1.
What are the key properties of 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one?
3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one has a molecular weight of 398.54 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,6aR,7R,10aR,10bR)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one is sourced from PubChem (CID 44581747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).