[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate

C28H32O6 — CID 72544261

IUPAC[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate
SMILESC=C1C(=O)C23CC[C@H]1CC2C12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H32O6/c1-16-18-9-12-28(23(16)29)21(13-18)27-11-4-10-26(2,15-33-25(27)31)20(27)14-22(28)34-24(30)17-5-7-19(32-3)8-6-17/h5-8,18,20-22H,1,4,9-15H2,2-3H3/t18-,20?,21?,22+,26-,27?,28?/m0/s1
InChIKeyJSSNTZGPJKATBG-LBJXNOKISA-N
MW464.56 g/mol
LogP4.52
Rot. Bonds3

About [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate

[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate (PubChem CID 72544261) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate
PubChem CID72544261
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate
SMILESC=C1C(=O)C23CC[C@H]1CC2C12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H32O6/c1-16-18-9-12-28(23(16)29)21(13-18)27-11-4-10-26(2,15-33-25(27)31)20(27)14-22(28)34-24(30)17-5-7-19(32-3)8-6-17/h5-8,18,20-22H,1,4,9-15H2,2-3H3/t18-,20?,21?,22+,26-,27?,28?/m0/s1
InChIKeyJSSNTZGPJKATBG-LBJXNOKISA-N
XLogP4.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate with MolForge

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Related Compounds

[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] prop-2-enoate
CID 121444925
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate
CID 121444827
[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] methanesulfonate
CID 121444934
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] benzenesulfonate
CID 121444812
(11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate
CID 123905726
methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
CID 121448188
(1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione
CID 121445007
[(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate
CID 170308238
(1R,5S)-1-(4-methoxybenzoyl)-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102423103
(6-methyloxan-3-yl) 4-methoxybenzoate
CID 161056106
pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride
CID 53409824
2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
CID 73209512

Frequently Asked Questions

What is the IUPAC name of [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate?
The IUPAC name of [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate (CID 72544261) is [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate.
What is the SMILES notation for [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate?
The canonical SMILES for [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate is C=C1C(=O)C23CC[C@H]1CC2C12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate?
The InChIKey is JSSNTZGPJKATBG-LBJXNOKISA-N. The full InChI is InChI=1S/C28H32O6/c1-16-18-9-12-28(23(16)29)21(13-18)27-11-4-10-26(2,15-33-25(27)31)20(27)14-22(28)34-24(30)17-5-7-19(32-3)8-6-17/h5-8,18,20-22H,1,4,9-15H2,2-3H3/t18-,20?,21?,22+,26-,27?,28?/m0/s1.
What are the key properties of [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate?
[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate has a molecular weight of 464.56 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate is sourced from PubChem (CID 72544261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).