[(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate

C30H50O4 — CID 170167323

IUPAC[(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H]3OC32C1
InChIInChI=1S/C30H50O4/c1-7-32-27(31)33-21-13-16-29(6)25-14-15-28(5)23(20(4)10-8-9-19(2)3)11-12-24(28)22(25)17-26-30(29,18-21)34-26/h19-26H,7-18H2,1-6H3/t20?,21-,22-,23+,24-,25-,26-,28+,29+,30?/m0/s1
InChIKeyAQPGSVRQNBEAGT-NXAMVEOZSA-N
MW474.73 g/mol
LogP7.78
Rot. Bonds7

About [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate

[(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate (PubChem CID 170167323) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate.

Molecular Properties

Compound Name[(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate
PubChem CID170167323
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name[(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H]3OC32C1
InChIInChI=1S/C30H50O4/c1-7-32-27(31)33-21-13-16-29(6)25-14-15-28(5)23(20(4)10-8-9-19(2)3)11-12-24(28)22(25)17-26-30(29,18-21)34-26/h19-26H,7-18H2,1-6H3/t20?,21-,22-,23+,24-,25-,26-,28+,29+,30?/m0/s1
InChIKeyAQPGSVRQNBEAGT-NXAMVEOZSA-N
XLogP7.78
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate with MolForge

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Related Compounds

[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1R,2R,5R,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125032120
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] butanoate
CID 45487927
[(1R,2R,5S,7R,9S,11R,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125036968
(1S,2R,5R,7R,9S,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
CID 99600503
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 6453234
[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] formate
CID 14331625

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate?
The IUPAC name of [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate (CID 170167323) is [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate.
What is the SMILES notation for [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate?
The canonical SMILES for [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate is CCOC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H]3OC32C1.
What is the InChIKey of [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate?
The InChIKey is AQPGSVRQNBEAGT-NXAMVEOZSA-N. The full InChI is InChI=1S/C30H50O4/c1-7-32-27(31)33-21-13-16-29(6)25-14-15-28(5)23(20(4)10-8-9-19(2)3)11-12-24(28)22(25)17-26-30(29,18-21)34-26/h19-26H,7-18H2,1-6H3/t20?,21-,22-,23+,24-,25-,26-,28+,29+,30?/m0/s1.
What are the key properties of [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate?
[(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate has a molecular weight of 474.73 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] ethyl carbonate is sourced from PubChem (CID 170167323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).