methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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

About methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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 166567885) has the molecular formula C34H34O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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 Name	methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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	166567885
Molecular Formula	C34H34O8
Molecular Weight	570.64 g/mol
Exact Mass	570.23
IUPAC Name	methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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
SMILES	COC(=O)C[C@@H]1[C@@]2(C)C(=O)C=C[C@@]3(C)C(=O)O[C@@H](C4OC5C[C@@H](c6ccoc6-c6ccc(C=O)cc6)C(C)=C5[C@]41C)[C@H]23
InChI	InChI=1S/C34H34O8/c1-17-21(20-11-13-40-27(20)19-8-6-18(16-35)7-9-19)14-22-26(17)34(4)23(15-25(37)39-5)33(3)24(36)10-12-32(2)29(33)28(30(34)41-22)42-31(32)38/h6-13,16,21-23,28-30H,14-15H2,1-5H3/t21-,22?,23-,28-,29+,30?,32-,33+,34-/m1/s1
InChIKey	BTYHKURJHJRUGW-JUZKYZAHSA-N
XLogP	5.22
TPSA	109.11 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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 166567885) is methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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)C(=O)C=C[C@@]3(C)C(=O)O[C@@H](C4OC5C[C@@H](c6ccoc6-c6ccc(C=O)cc6)C(C)=C5[C@]41C)[C@H]23.

What is the InChIKey of methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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 BTYHKURJHJRUGW-JUZKYZAHSA-N. The full InChI is InChI=1S/C34H34O8/c1-17-21(20-11-13-40-27(20)19-8-6-18(16-35)7-9-19)14-22-26(17)34(4)23(15-25(37)39-5)33(3)24(36)10-12-32(2)29(33)28(30(34)41-22)42-31(32)38/h6-13,16,21-23,28-30H,14-15H2,1-5H3/t21-,22?,23-,28-,29+,30?,32-,33+,34-/m1/s1.

What are the key properties of methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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 570.64 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,6R,9R,10S,11R,15R,18R)-6-[2-(4-formylphenyl)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 166567885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).