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

C29H34O7 — CID 166118727

IUPACmethyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate
SMILESCOC(=O)C(C)[C@H]1[C@]2(C)C3=C(C)[C@H](c4cocc4C)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/C29H34O7/c1-13-11-34-12-17(13)16-10-18-20(14(16)2)29(6)22(15(3)25(31)33-7)28(5)19(30)8-9-27(4)23(28)21(24(29)35-18)36-26(27)32/h8-9,11-12,15-16,18,21-24H,10H2,1-7H3/t15?,16-,18-,21-,22-,23+,24-,27-,28-,29+/m1/s1
InChIKeyVGISPCXSKIGVPZ-JXJZHLLSSA-N
MW494.58 g/mol
LogP4.30
Rot. Bonds3

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

methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate (PubChem CID 166118727) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate
PubChem CID166118727
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Namemethyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate
SMILESCOC(=O)C(C)[C@H]1[C@]2(C)C3=C(C)[C@H](c4cocc4C)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/C29H34O7/c1-13-11-34-12-17(13)16-10-18-20(14(16)2)29(6)22(15(3)25(31)33-7)28(5)19(30)8-9-27(4)23(28)21(24(29)35-18)36-26(27)32/h8-9,11-12,15-16,18,21-24H,10H2,1-7H3/t15?,16-,18-,21-,22-,23+,24-,27-,28-,29+/m1/s1
InChIKeyVGISPCXSKIGVPZ-JXJZHLLSSA-N
XLogP4.30
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate?
The IUPAC name of methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate (CID 166118727) is methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate.
What is the SMILES notation for methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate?
The canonical SMILES for methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate is COC(=O)C(C)[C@H]1[C@]2(C)C3=C(C)[C@H](c4cocc4C)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,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate?
The InChIKey is VGISPCXSKIGVPZ-JXJZHLLSSA-N. The full InChI is InChI=1S/C29H34O7/c1-13-11-34-12-17(13)16-10-18-20(14(16)2)29(6)22(15(3)25(31)33-7)28(5)19(30)8-9-27(4)23(28)21(24(29)35-18)36-26(27)32/h8-9,11-12,15-16,18,21-24H,10H2,1-7H3/t15?,16-,18-,21-,22-,23+,24-,27-,28-,29+/m1/s1.
What are the key properties of methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate?
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate has a molecular weight of 494.58 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18R)-7,9,11,15-tetramethyl-6-(4-methylfuran-3-yl)-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]propanoate is sourced from PubChem (CID 166118727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).