methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

C33H40O6 — CID 167166238

IUPACmethyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
SMILESCOC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccc(C(C)(C)C)cc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
InChIInChI=1S/C33H40O6/c1-17-20(18-9-11-19(12-10-18)30(2,3)4)15-21-25(17)33(7)22(16-24(35)37-8)32(6)23(34)13-14-31(5)27(32)26(28(33)38-21)39-29(31)36/h9-14,20-22,26-28H,15-16H2,1-8H3/t20-,21-,22-,26-,27+,28-,31-,32+,33-/m1/s1
InChIKeyATXHTIAVSRUGOO-VXWSWYAMSA-N
MW532.68 g/mol
LogP5.45
Rot. Bonds3

About methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate (PubChem CID 167166238) has the molecular formula C33H40O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
PubChem CID167166238
Molecular FormulaC33H40O6
Molecular Weight532.68 g/mol
Exact Mass532.28
IUPAC Namemethyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
SMILESCOC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccc(C(C)(C)C)cc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
InChIInChI=1S/C33H40O6/c1-17-20(18-9-11-19(12-10-18)30(2,3)4)15-21-25(17)33(7)22(16-24(35)37-8)32(6)23(34)13-14-31(5)27(32)26(28(33)38-21)39-29(31)36/h9-14,20-22,26-28H,15-16H2,1-8H3/t20-,21-,22-,26-,27+,28-,31-,32+,33-/m1/s1
InChIKeyATXHTIAVSRUGOO-VXWSWYAMSA-N
XLogP5.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate (CID 167166238) is methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate is COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccc(C(C)(C)C)cc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23.
What is the InChIKey of methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The InChIKey is ATXHTIAVSRUGOO-VXWSWYAMSA-N. The full InChI is InChI=1S/C33H40O6/c1-17-20(18-9-11-19(12-10-18)30(2,3)4)15-21-25(17)33(7)22(16-24(35)37-8)32(6)23(34)13-14-31(5)27(32)26(28(33)38-21)39-29(31)36/h9-14,20-22,26-28H,15-16H2,1-8H3/t20-,21-,22-,26-,27+,28-,31-,32+,33-/m1/s1.
What are the key properties of methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate has a molecular weight of 532.68 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,4R,6S,9R,10S,11R,15R,18R)-6-(4-tert-butylphenyl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate is sourced from PubChem (CID 167166238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).