Coccinilactone A

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

SMILESC[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@]2([C@@H]1CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)OC4(C)C)C)C

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

MW442.70 g/mol

LogP6.60

Rot. Bonds5

About Coccinilactone A

Coccinilactone A (PubChem CID 102596122) has the molecular formula C29H46O3 and a molecular weight of 442.70 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	Coccinilactone A
PubChem CID	102596122
Molecular Formula	C29H46O3
Molecular Weight	442.70 g/mol
Exact Mass	442.34
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
SMILES	C[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@]2([C@@H]1CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)OC4(C)C)C)C
InChI	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
InChIKey	PLQNXGXUABYFEC-MQJMWFBFSA-N
XLogP	6.60
TPSA	43.40 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	32
Complexity	792

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.70
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Coccinilactone A?

The IUPAC name of Coccinilactone A (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 Coccinilactone A?

The canonical SMILES for Coccinilactone A is C[C@H](CC(=O)CC(C)C)[C@H]1CC[C@@]2([C@@H]1CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)OC4(C)C)C)C.

What is the InChIKey of Coccinilactone A?

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 Coccinilactone A?

Coccinilactone A has a molecular weight of 442.70 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Coccinilactone A is sourced from PubChem (CID 102596122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).