(2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

C31H38O7 — CID 90865734

IUPAC(2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
SMILESCOc1ccc(COC2C=CC[C@H](C)OC(=O)c3c(C)cc(OC)cc3/C=C/C[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C31H38O7/c1-20-17-25(34-6)18-23-10-8-12-27-29(38-31(3,4)37-27)26(11-7-9-21(2)36-30(32)28(20)23)35-19-22-13-15-24(33-5)16-14-22/h7-8,10-11,13-18,21,26-27,29H,9,12,19H2,1-6H3/b10-8+,11-7?/t21-,26?,27-,29+/m0/s1
InChIKeyXHQZQDSHZLPYPU-GYCJOHCNSA-N
MW522.64 g/mol
LogP6.03
Rot. Bonds5

About (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

(2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (PubChem CID 90865734) has the molecular formula C31H38O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.

Molecular Properties

Compound Name(2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
PubChem CID90865734
Molecular FormulaC31H38O7
Molecular Weight522.64 g/mol
Exact Mass522.26
IUPAC Name(2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
SMILESCOc1ccc(COC2C=CC[C@H](C)OC(=O)c3c(C)cc(OC)cc3/C=C/C[C@@H]3OC(C)(C)O[C@H]23)cc1
InChIInChI=1S/C31H38O7/c1-20-17-25(34-6)18-23-10-8-12-27-29(38-31(3,4)37-27)26(11-7-9-21(2)36-30(32)28(20)23)35-19-22-13-15-24(33-5)16-14-22/h7-8,10-11,13-18,21,26-27,29H,9,12,19H2,1-6H3/b10-8+,11-7?/t21-,26?,27-,29+/m0/s1
InChIKeyXHQZQDSHZLPYPU-GYCJOHCNSA-N
XLogP6.03
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one with MolForge

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Related Compounds

2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate
CID 162073456
(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 173470810
tert-butyl N-[(5S,9S,13R,14S)-18-[tert-butyl(dimethyl)silyl]oxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-ethylcarbamate
CID 91213141
[(6R,10S,12Z,15S)-21-methoxy-8,8,15,19-tetramethyl-17-oxo-7,9,16-trioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraen-11-yl] benzoate
CID 59467121
(2E,5S,10R,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-prop-2-enoxy-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 58304439
(2Z,6S,10R,11E,14R)-18,20-dimethoxy-8,8,14-trimethyl-7,9,15-trioxatricyclo[15.4.0.06,10]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 11003944
(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-7,7,13,14,18-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 58304869
(2E,11Z,13R)-10-hydroxy-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;methane;(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione
CID 159794507
(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(5R,6Z,12E)-9,10,16,18-tetrahydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 159185060
carbon dioxide;(2E,5S,9R,11Z,14S)-7,7,10,14,18,21-hexamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),2,11,17,19-pentaen-16-one
CID 123187896
CID 59466978
CID 59466978
[(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
CID 90833514

Frequently Asked Questions

What is the IUPAC name of (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The IUPAC name of (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (CID 90865734) is (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.
What is the SMILES notation for (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The canonical SMILES for (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is COc1ccc(COC2C=CC[C@H](C)OC(=O)c3c(C)cc(OC)cc3/C=C/C[C@@H]3OC(C)(C)O[C@H]23)cc1.
What is the InChIKey of (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The InChIKey is XHQZQDSHZLPYPU-GYCJOHCNSA-N. The full InChI is InChI=1S/C31H38O7/c1-20-17-25(34-6)18-23-10-8-12-27-29(38-31(3,4)37-27)26(11-7-9-21(2)36-30(32)28(20)23)35-19-22-13-15-24(33-5)16-14-22/h7-8,10-11,13-18,21,26-27,29H,9,12,19H2,1-6H3/b10-8+,11-7?/t21-,26?,27-,29+/m0/s1.
What are the key properties of (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
(2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one has a molecular weight of 522.64 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is sourced from PubChem (CID 90865734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).