(2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one

C29H46O3 — CID 102596122

IUPAC(2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)OC(=O)CC[C@]4(C)C3=CC[C@H]12
InChIInChI=1S/C29H46O3/c1-18(2)16-20(30)17-19(3)21-12-14-28(6)22(21)8-9-24-23(28)10-11-25-27(4,5)32-26(31)13-15-29(24,25)7/h9,18-19,21-23,25H,8,10-17H2,1-7H3/t19-,21-,22-,23-,25+,28-,29-/m1/s1
InChIKeyPLQNXGXUABYFEC-MQJMWFBFSA-N
MW442.68 g/mol
LogP7.14
Rot. Bonds5

About (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one

(2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one (PubChem CID 102596122) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one.

Molecular Properties

Compound Name(2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
PubChem CID102596122
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one
SMILESCC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)OC(=O)CC[C@]4(C)C3=CC[C@H]12
InChIInChI=1S/C29H46O3/c1-18(2)16-20(30)17-19(3)21-12-14-28(6)22(21)8-9-24-23(28)10-11-25-27(4,5)32-26(31)13-15-29(24,25)7/h9,18-19,21-23,25H,8,10-17H2,1-7H3/t19-,21-,22-,23-,25+,28-,29-/m1/s1
InChIKeyPLQNXGXUABYFEC-MQJMWFBFSA-N
XLogP7.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one?
The IUPAC name of (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one (CID 102596122) is (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one.
What is the SMILES notation for (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one?
The canonical SMILES for (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one is CC(C)CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)OC(=O)CC[C@]4(C)C3=CC[C@H]12.
What is the InChIKey of (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one?
The InChIKey is PLQNXGXUABYFEC-MQJMWFBFSA-N. The full InChI is InChI=1S/C29H46O3/c1-18(2)16-20(30)17-19(3)21-12-14-28(6)22(21)8-9-24-23(28)10-11-25-27(4,5)32-26(31)13-15-29(24,25)7/h9,18-19,21-23,25H,8,10-17H2,1-7H3/t19-,21-,22-,23-,25+,28-,29-/m1/s1.
What are the key properties of (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one?
(2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one has a molecular weight of 442.68 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R,11S,12R,15R,16R)-2,7,7,12-tetramethyl-15-[(2R)-6-methyl-4-oxoheptan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-1(18)-en-5-one is sourced from PubChem (CID 102596122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).