benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

C30H32O8 — CID 45487556

IUPACbenzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C[C@]23C[C@@]1(OC(C)=O)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1
InChIInChI=1S/C30H32O8/c1-17-14-28-16-29(17,37-19(3)32)12-10-21(28)30-13-11-22(36-18(2)31)27(4,26(34)38-30)24(30)23(28)25(33)35-15-20-8-6-5-7-9-20/h5-9,11,13,21-24H,1,10,12,14-16H2,2-4H3/t21-,22+,23-,24-,27+,28+,29+,30-/m1/s1
InChIKeyJLHSFWCGCZSKCY-NCMRFHKGSA-N
MW520.58 g/mol
LogP3.83
Rot. Bonds5

About benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (PubChem CID 45487556) has the molecular formula C30H32O8 and a molecular weight of 520.58 g/mol. Its IUPAC name is benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
PubChem CID45487556
Molecular FormulaC30H32O8
Molecular Weight520.58 g/mol
Exact Mass520.21
IUPAC Namebenzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C[C@]23C[C@@]1(OC(C)=O)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1
InChIInChI=1S/C30H32O8/c1-17-14-28-16-29(17,37-19(3)32)12-10-21(28)30-13-11-22(36-18(2)31)27(4,26(34)38-30)24(30)23(28)25(33)35-15-20-8-6-5-7-9-20/h5-9,11,13,21-24H,1,10,12,14-16H2,2-4H3/t21-,22+,23-,24-,27+,28+,29+,30-/m1/s1
InChIKeyJLHSFWCGCZSKCY-NCMRFHKGSA-N
XLogP3.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The IUPAC name of benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (CID 45487556) is benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.
What is the SMILES notation for benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The canonical SMILES for benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is C=C1C[C@]23C[C@@]1(OC(C)=O)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The InChIKey is JLHSFWCGCZSKCY-NCMRFHKGSA-N. The full InChI is InChI=1S/C30H32O8/c1-17-14-28-16-29(17,37-19(3)32)12-10-21(28)30-13-11-22(36-18(2)31)27(4,26(34)38-30)24(30)23(28)25(33)35-15-20-8-6-5-7-9-20/h5-9,11,13,21-24H,1,10,12,14-16H2,2-4H3/t21-,22+,23-,24-,27+,28+,29+,30-/m1/s1.
What are the key properties of benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,5S,8S,9S,10R,11R,12S)-5,12-diacetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is sourced from PubChem (CID 45487556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).