methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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

C38H42O8 — CID 166048389

IUPACmethyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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](c4ccoc4-c4ccc(C(=O)C(C)(C)C)cc4)CC3O[C@@H]2C2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)C23
InChIInChI=1S/C38H42O8/c1-19-23(22-14-16-44-29(22)20-9-11-21(12-10-20)32(41)35(2,3)4)17-24-28(19)38(7)25(18-27(40)43-8)37(6)26(39)13-15-36(5)31(37)30(33(38)45-24)46-34(36)42/h9-16,23-25,30-31,33H,17-18H2,1-8H3/t23-,24?,25-,30?,31?,33-,36-,37+,38-/m1/s1
InChIKeyFJYCYBSYJHLGOI-RPIRGHQDSA-N
MW626.75 g/mol
LogP6.64
Rot. Bonds5

About methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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 166048389) has the molecular formula C38H42O8 and a molecular weight of 626.75 g/mol. Its IUPAC name is methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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 CID166048389
Molecular FormulaC38H42O8
Molecular Weight626.75 g/mol
Exact Mass626.29
IUPAC Namemethyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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](c4ccoc4-c4ccc(C(=O)C(C)(C)C)cc4)CC3O[C@@H]2C2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)C23
InChIInChI=1S/C38H42O8/c1-19-23(22-14-16-44-29(22)20-9-11-21(12-10-20)32(41)35(2,3)4)17-24-28(19)38(7)25(18-27(40)43-8)37(6)26(39)13-15-36(5)31(37)30(33(38)45-24)46-34(36)42/h9-16,23-25,30-31,33H,17-18H2,1-8H3/t23-,24?,25-,30?,31?,33-,36-,37+,38-/m1/s1
InChIKeyFJYCYBSYJHLGOI-RPIRGHQDSA-N
XLogP6.64
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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 166048389) is methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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](c4ccoc4-c4ccc(C(=O)C(C)(C)C)cc4)CC3O[C@@H]2C2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)C23.
What is the InChIKey of methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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 FJYCYBSYJHLGOI-RPIRGHQDSA-N. The full InChI is InChI=1S/C38H42O8/c1-19-23(22-14-16-44-29(22)20-9-11-21(12-10-20)32(41)35(2,3)4)17-24-28(19)38(7)25(18-27(40)43-8)37(6)26(39)13-15-36(5)31(37)30(33(38)45-24)46-34(36)42/h9-16,23-25,30-31,33H,17-18H2,1-8H3/t23-,24?,25-,30?,31?,33-,36-,37+,38-/m1/s1.
What are the key properties of methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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 626.75 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,6R,9R,10S,11R,15R)-6-[2-[4-(2,2-dimethylpropanoyl)phenyl]furan-3-yl]-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 166048389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).