methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

C37H37NO8 — CID 166874509

IUPACmethyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
SMILESC#CCNC(=O)c1ccc(-c2occc2C2CC3OC4C5OC(=O)C6(C)C=CC(=O)C(C)(C56)C(CC(=O)OC)C4(C)C3=C2C)cc1
InChIInChI=1S/C37H37NO8/c1-7-15-38-33(41)21-10-8-20(9-11-21)29-22(13-16-44-29)23-17-24-28(19(23)2)37(5)25(18-27(40)43-6)36(4)26(39)12-14-35(3)31(36)30(32(37)45-24)46-34(35)42/h1,8-14,16,23-25,30-32H,15,17-18H2,2-6H3,(H,38,41)
InChIKeyOSXGWBPHBMQWKT-UHFFFAOYSA-N
MW623.70 g/mol
LogP4.77
Rot. Bonds6

About methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate (PubChem CID 166874509) has the molecular formula C37H37NO8 and a molecular weight of 623.70 g/mol. Its IUPAC name is methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
PubChem CID166874509
Molecular FormulaC37H37NO8
Molecular Weight623.70 g/mol
Exact Mass623.25
IUPAC Namemethyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
SMILESC#CCNC(=O)c1ccc(-c2occc2C2CC3OC4C5OC(=O)C6(C)C=CC(=O)C(C)(C56)C(CC(=O)OC)C4(C)C3=C2C)cc1
InChIInChI=1S/C37H37NO8/c1-7-15-38-33(41)21-10-8-20(9-11-21)29-22(13-16-44-29)23-17-24-28(19(23)2)37(5)25(18-27(40)43-6)36(4)26(39)12-14-35(3)31(36)30(32(37)45-24)46-34(35)42/h1,8-14,16,23-25,30-32H,15,17-18H2,2-6H3,(H,38,41)
InChIKeyOSXGWBPHBMQWKT-UHFFFAOYSA-N
XLogP4.77
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.70
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-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-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-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-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate (CID 166874509) is methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-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-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-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-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate is C#CCNC(=O)c1ccc(-c2occc2C2CC3OC4C5OC(=O)C6(C)C=CC(=O)C(C)(C56)C(CC(=O)OC)C4(C)C3=C2C)cc1.
What is the InChIKey of methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
The InChIKey is OSXGWBPHBMQWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO8/c1-7-15-38-33(41)21-10-8-20(9-11-21)29-22(13-16-44-29)23-17-24-28(19(23)2)37(5)25(18-27(40)43-6)36(4)26(39)12-14-35(3)31(36)30(32(37)45-24)46-34(35)42/h1,8-14,16,23-25,30-32H,15,17-18H2,2-6H3,(H,38,41).
What are the key properties of methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate?
methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate has a molecular weight of 623.70 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7,9,11,15-tetramethyl-12,16-dioxo-6-[2-[4-(prop-2-ynylcarbamoyl)phenyl]furan-3-yl]-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate is sourced from PubChem (CID 166874509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).