(1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one

C29H44O3 — CID 132991397

IUPAC(1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one
SMILESCOC1=C(C)C(=O)C2=C(O[C@@]3(C)C/C=C/C(C)(C)C/C=C(\C)CC[C@@H]3[C@@H]2C(C)C)C1(C)C
InChIInChI=1S/C29H44O3/c1-18(2)22-21-13-12-19(3)14-17-27(5,6)15-11-16-29(21,9)32-26-23(22)24(30)20(4)25(31-10)28(26,7)8/h11,14-15,18,21-22H,12-13,16-17H2,1-10H3/b15-11+,19-14+/t21-,22+,29+/m1/s1
InChIKeyQSLHNUWMIAYQLC-XLLDWXNGSA-N
MW440.67 g/mol
LogP7.55
Rot. Bonds2

About (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one

(1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one (PubChem CID 132991397) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one.

Molecular Properties

Compound Name(1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one
PubChem CID132991397
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one
SMILESCOC1=C(C)C(=O)C2=C(O[C@@]3(C)C/C=C/C(C)(C)C/C=C(\C)CC[C@@H]3[C@@H]2C(C)C)C1(C)C
InChIInChI=1S/C29H44O3/c1-18(2)22-21-13-12-19(3)14-17-27(5,6)15-11-16-29(21,9)32-26-23(22)24(30)20(4)25(31-10)28(26,7)8/h11,14-15,18,21-22H,12-13,16-17H2,1-10H3/b15-11+,19-14+/t21-,22+,29+/m1/s1
InChIKeyQSLHNUWMIAYQLC-XLLDWXNGSA-N
XLogP7.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one with MolForge

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Related Compounds

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CID 132991391
7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one
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(1S,4Z,8Z,11S,19S)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-14,16-dicarbaldehyde
CID 125128170
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(1Z,4Z,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
CID 24798693
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Frequently Asked Questions

What is the IUPAC name of (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one?
The IUPAC name of (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one (CID 132991397) is (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one.
What is the SMILES notation for (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one?
The canonical SMILES for (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one is COC1=C(C)C(=O)C2=C(O[C@@]3(C)C/C=C/C(C)(C)C/C=C(\C)CC[C@@H]3[C@@H]2C(C)C)C1(C)C.
What is the InChIKey of (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one?
The InChIKey is QSLHNUWMIAYQLC-XLLDWXNGSA-N. The full InChI is InChI=1S/C29H44O3/c1-18(2)22-21-13-12-19(3)14-17-27(5,6)15-11-16-29(21,9)32-26-23(22)24(30)20(4)25(31-10)28(26,7)8/h11,14-15,18,21-22H,12-13,16-17H2,1-10H3/b15-11+,19-14+/t21-,22+,29+/m1/s1.
What are the key properties of (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one?
(1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one has a molecular weight of 440.67 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one is sourced from PubChem (CID 132991397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).