(1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one

C63H96O9 — CID 165059891

IUPAC(1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one
SMILESC=C[C@]1(C)C[C@H]2C(CO)=C3[C@H](OC)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O.C=C[C@]1(C)C[C@H]2C(CO)=C3[C@H](OC)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O.C=C[C@]1(C)C[C@H]2C(CO)=C3[C@H](OC)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/3C21H32O3/c3*1-6-20(4)11-15-13(2)7-9-21(14(3)19(20)23)10-8-17(24-5)18(21)16(15)12-22/h3*6,13-15,17,22H,1,7-12H2,2-5H3/t3*13-,14+,15-,17-,20-,21+/m111/s1
InChIKeyRAINMNHZIJYYKE-POZYORDSSA-N
MW997.45 g/mol
LogP11.75
Rot. Bonds9

About (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one

(1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one (PubChem CID 165059891) has the molecular formula C63H96O9 and a molecular weight of 997.45 g/mol. Its IUPAC name is (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one.

Molecular Properties

Compound Name(1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one
PubChem CID165059891
Molecular FormulaC63H96O9
Molecular Weight997.45 g/mol
Exact Mass996.71
IUPAC Name(1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one
SMILESC=C[C@]1(C)C[C@H]2C(CO)=C3[C@H](OC)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O.C=C[C@]1(C)C[C@H]2C(CO)=C3[C@H](OC)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O.C=C[C@]1(C)C[C@H]2C(CO)=C3[C@H](OC)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O
InChIInChI=1S/3C21H32O3/c3*1-6-20(4)11-15-13(2)7-9-21(14(3)19(20)23)10-8-17(24-5)18(21)16(15)12-22/h3*6,13-15,17,22H,1,7-12H2,2-5H3/t3*13-,14+,15-,17-,20-,21+/m111/s1
InChIKeyRAINMNHZIJYYKE-POZYORDSSA-N
XLogP11.75
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.45
LogP ≤ 511.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one with MolForge

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Related Compounds

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CID 58306379
(1R,2R,4S,6R,7R)-4-ethenyl-6-hydroxy-9-methoxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 157382045
(3-methoxy-1-methyl-2-methylidenecyclopentyl)methanol
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(2R,4S,6R,7R,14R)-4-ethenyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158341754
[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] carbamate
CID 53495821
2-[(1R,2R,4S,6R,7R,8S,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]-2-hydroxyacetic acid
CID 172809647
2-ethenyl-2,6-dimethylcyclohexan-1-one
CID 12870171
4,4-bis(ethenyl)-2-methoxycyclohexan-1-one
CID 101101858
1,4-dimethylbicyclo[3.2.1]octan-3-ol;1,4-dimethylbicyclo[3.2.1]octan-3-one;1,4-dimethyl-3-prop-2-enoxybicyclo[3.2.1]octane
CID 159476657
(2R,5R,9S,10R)-2-ethenyl-2,9,10-trimethyl-1-oxaspiro[4.5]decan-6-one
CID 10262981
(1S,3S,5S,6S,7R,9R,10S)-9-buta-1,3-dien-2-yl-5,7-dihydroxy-3-methoxy-6,10,13-trimethyltricyclo[4.4.3.01,5]tridecan-4-one
CID 155206934
[(2R,4S,6R,7R,9R,14R)-4-ethenyl-9-methoxy-2,4,7,14-tetramethyl-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 4-oxo-1H-pyridine-3-carboxylate
CID 10276034

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one?
The IUPAC name of (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one (CID 165059891) is (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one.
What is the SMILES notation for (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one?
The canonical SMILES for (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one is C=C[C@]1(C)C[C@H]2C(CO)=C3[C@H](OC)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O.C=C[C@]1(C)C[C@H]2C(CO)=C3[C@H](OC)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O.C=C[C@]1(C)C[C@H]2C(CO)=C3[C@H](OC)CC[C@@]3(CC[C@H]2C)[C@@H](C)C1=O.
What is the InChIKey of (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one?
The InChIKey is RAINMNHZIJYYKE-POZYORDSSA-N. The full InChI is InChI=1S/3C21H32O3/c3*1-6-20(4)11-15-13(2)7-9-21(14(3)19(20)23)10-8-17(24-5)18(21)16(15)12-22/h3*6,13-15,17,22H,1,7-12H2,2-5H3/t3*13-,14+,15-,17-,20-,21+/m111/s1.
What are the key properties of (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one?
(1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one has a molecular weight of 997.45 g/mol, XLogP of 11.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,9S,11R,14R)-9-ethenyl-6-(hydroxymethyl)-4-methoxy-9,11,14-trimethyltricyclo[5.4.3.01,5]tetradec-5-en-10-one is sourced from PubChem (CID 165059891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).