benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate

C29H36O6 — CID 57400024

IUPACbenzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)O[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@@]1(OC(C)=O)C3
InChIInChI=1S/C29H36O6/c1-19-24(31)35-29-16-11-22-26(3,23(29)12-15-28(19,18-29)34-20(2)30)13-8-14-27(22,4)25(32)33-17-21-9-6-5-7-10-21/h5-7,9-10,22-23H,1,8,11-18H2,2-4H3/t22-,23-,26+,27+,28+,29+/m0/s1
InChIKeyGERIUYAFAWSXDV-RTOATVDPSA-N
MW480.60 g/mol
LogP5.29
Rot. Bonds4

About benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate

benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (PubChem CID 57400024) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
PubChem CID57400024
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Namebenzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)O[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@@]1(OC(C)=O)C3
InChIInChI=1S/C29H36O6/c1-19-24(31)35-29-16-11-22-26(3,23(29)12-15-28(19,18-29)34-20(2)30)13-8-14-27(22,4)25(32)33-17-21-9-6-5-7-10-21/h5-7,9-10,22-23H,1,8,11-18H2,2-4H3/t22-,23-,26+,27+,28+,29+/m0/s1
InChIKeyGERIUYAFAWSXDV-RTOATVDPSA-N
XLogP5.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The IUPAC name of benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (CID 57400024) is benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.
What is the SMILES notation for benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The canonical SMILES for benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is C=C1C(=O)O[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@@]1(OC(C)=O)C3.
What is the InChIKey of benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The InChIKey is GERIUYAFAWSXDV-RTOATVDPSA-N. The full InChI is InChI=1S/C29H36O6/c1-19-24(31)35-29-16-11-22-26(3,23(29)12-15-28(19,18-29)34-20(2)30)13-8-14-27(22,4)25(32)33-17-21-9-6-5-7-10-21/h5-7,9-10,22-23H,1,8,11-18H2,2-4H3/t22-,23-,26+,27+,28+,29+/m0/s1.
What are the key properties of benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate has a molecular weight of 480.60 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,4S,5R,9R,10S,13R)-13-acetyloxy-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is sourced from PubChem (CID 57400024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).