[(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate

C27H42O5 — CID 67819609

IUPAC[(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CCCCC(C)C)[C@@]34OC(=O)[C@]2(C1)O4
InChIInChI=1S/C27H42O5/c1-17(2)8-6-7-9-19-10-11-21-24(19,4)14-13-22-25(5)15-12-20(30-18(3)28)16-26(25)23(29)31-27(21,22)32-26/h17,19-22H,6-16H2,1-5H3/t19-,20-,21?,22?,24+,25+,26-,27-/m0/s1
InChIKeyOECNWUWBEVYPER-CQJNTXBUSA-N
MW446.63 g/mol
LogP5.79
Rot. Bonds6

About [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate

[(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate (PubChem CID 67819609) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
PubChem CID67819609
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name[(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CCCCC(C)C)[C@@]34OC(=O)[C@]2(C1)O4
InChIInChI=1S/C27H42O5/c1-17(2)8-6-7-9-19-10-11-21-24(19,4)14-13-22-25(5)15-12-20(30-18(3)28)16-26(25)23(29)31-27(21,22)32-26/h17,19-22H,6-16H2,1-5H3/t19-,20-,21?,22?,24+,25+,26-,27-/m0/s1
InChIKeyOECNWUWBEVYPER-CQJNTXBUSA-N
XLogP5.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate with MolForge

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Related Compounds

[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
CID 58114872
[(1R,3S,4R,6S,8S,11R,12R,15R,16R,19R)-11,15-dimethyl-16-[(2R)-6-methylheptan-2-yl]-2,5-dioxahexacyclo[10.7.0.01,3.04,6.06,11.015,19]nonadecan-8-yl] acetate
CID 102469208
[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974566
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566
(6R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
CID 45044754
(1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
CID 124921882
[(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
[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,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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate?
The IUPAC name of [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate (CID 67819609) is [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate.
What is the SMILES notation for [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate?
The canonical SMILES for [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CCCCC(C)C)[C@@]34OC(=O)[C@]2(C1)O4.
What is the InChIKey of [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate?
The InChIKey is OECNWUWBEVYPER-CQJNTXBUSA-N. The full InChI is InChI=1S/C27H42O5/c1-17(2)8-6-7-9-19-10-11-21-24(19,4)14-13-22-25(5)15-12-20(30-18(3)28)16-26(25)23(29)31-27(21,22)32-26/h17,19-22H,6-16H2,1-5H3/t19-,20-,21?,22?,24+,25+,26-,27-/m0/s1.
What are the key properties of [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate?
[(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate has a molecular weight of 446.63 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R,10R,13S,15R)-6,10-dimethyl-5-(5-methylhexyl)-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate is sourced from PubChem (CID 67819609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).