[(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

C30H42O9 — CID 23843950

IUPAC[(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1[C@@H]2CC[C@H]3[C@@]4(C)C(C[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@]3(C2)[C@@H]1OC(C)=O)[C@](C)(C(=O)OC)CC[C@H]4OC(C)=O
InChIInChI=1S/C30H42O9/c1-15-19-9-10-20-28(6)21(27(5,25(33)35-8)12-11-22(28)36-17(3)31)13-23(38-26(34)29(7)16(2)39-29)30(20,14-19)24(15)37-18(4)32/h16,19-24H,1,9-14H2,2-8H3/t16-,19-,20+,21?,22-,23+,24-,27-,28+,29-,30-/m1/s1
InChIKeyOMJQQGOLDMKPAA-SDXMJAQISA-N
MW546.66 g/mol
LogP3.91
Rot. Bonds5

About [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate

[(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 23843950) has the molecular formula C30H42O9 and a molecular weight of 546.66 g/mol. Its IUPAC name is [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID23843950
Molecular FormulaC30H42O9
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Name[(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
SMILESC=C1[C@@H]2CC[C@H]3[C@@]4(C)C(C[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@]3(C2)[C@@H]1OC(C)=O)[C@](C)(C(=O)OC)CC[C@H]4OC(C)=O
InChIInChI=1S/C30H42O9/c1-15-19-9-10-20-28(6)21(27(5,25(33)35-8)12-11-22(28)36-17(3)31)13-23(38-26(34)29(7)16(2)39-29)30(20,14-19)24(15)37-18(4)32/h16,19-24H,1,9-14H2,2-8H3/t16-,19-,20+,21?,22-,23+,24-,27-,28+,29-,30-/m1/s1
InChIKeyOMJQQGOLDMKPAA-SDXMJAQISA-N
XLogP3.91
TPSA117.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate (CID 23843950) is [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate is C=C1[C@@H]2CC[C@H]3[C@@]4(C)C(C[C@H](OC(=O)[C@]5(C)O[C@@H]5C)[C@]3(C2)[C@@H]1OC(C)=O)[C@](C)(C(=O)OC)CC[C@H]4OC(C)=O.
What is the InChIKey of [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is OMJQQGOLDMKPAA-SDXMJAQISA-N. The full InChI is InChI=1S/C30H42O9/c1-15-19-9-10-20-28(6)21(27(5,25(33)35-8)12-11-22(28)36-17(3)31)13-23(38-26(34)29(7)16(2)39-29)30(20,14-19)24(15)37-18(4)32/h16,19-24H,1,9-14H2,2-8H3/t16-,19-,20+,21?,22-,23+,24-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate?
[(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 546.66 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,8R,9S,10S,13R,15R)-8,15-diacetyloxy-5-methoxycarbonyl-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 23843950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).