[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate

C30H48O4 — CID 125029804

IUPAC[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@H]4[C@@]34CC[C@]2(C1)OO4
InChIInChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)34-33-29/h13,19-21,23-25H,8-12,14-18H2,1-7H3/t20-,21-,23-,24+,25+,27-,28-,29-,30+/m1/s1
InChIKeyVGXFJJGBIOGXFM-NTODTDJJSA-N
MW472.71 g/mol
LogP7.41
Rot. Bonds6

About [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate

[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate (PubChem CID 125029804) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
PubChem CID125029804
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@H]4[C@@]34CC[C@]2(C1)OO4
InChIInChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)34-33-29/h13,19-21,23-25H,8-12,14-18H2,1-7H3/t20-,21-,23-,24+,25+,27-,28-,29-,30+/m1/s1
InChIKeyVGXFJJGBIOGXFM-NTODTDJJSA-N
XLogP7.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate with MolForge

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Related Compounds

[(1S,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 45044819
[(1S,2S,5R,6R,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-7-oxo-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate
CID 125030407
[(1S,2S,5S,6R,9S,10R,13R,15R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 125031332
[(3R,5R,10R,13S,14R,17S)-5-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031547
[(1R,2R,5R,6R,8S,10R,11S,14S,16R)-5-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dimethyl-9,19-dioxahexacyclo[14.2.1.01,10.02,6.08,10.011,16]nonadecan-14-yl] acetate
CID 99600732
[(3S,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15814174
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378
carbon monoxide;[(10S,13R,14R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;iron
CID 135048047
[(1S,2R,5S,6R,10R,13R,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate
CID 125029482
[(1S,2S,5S,6R,10R,13R,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-yl] acetate
CID 125029481
[(3R,9S,10S,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031410

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate?
The IUPAC name of [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate (CID 125029804) is [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate?
The canonical SMILES for [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@H]4[C@@]34CC[C@]2(C1)OO4.
What is the InChIKey of [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate?
The InChIKey is VGXFJJGBIOGXFM-NTODTDJJSA-N. The full InChI is InChI=1S/C30H48O4/c1-19(2)20(3)8-9-21(4)24-10-11-25-27(24,6)14-13-26-28(7)15-12-23(32-22(5)31)18-29(28)16-17-30(25,26)34-33-29/h13,19-21,23-25H,8-12,14-18H2,1-7H3/t20-,21-,23-,24+,25+,27-,28-,29-,30+/m1/s1.
What are the key properties of [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate?
[(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate has a molecular weight of 472.71 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,10R,13R,15R)-5-[(2R,5R)-5,6-dimethylheptan-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-13-yl] acetate is sourced from PubChem (CID 125029804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).