[(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate

C28H46O3 — CID 101258098

IUPAC[(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate
SMILESCC(=O)O[C@H]1C/C=C(/C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC(=O)C1
InChIInChI=1S/C28H46O3/c1-18(2)8-7-9-20(4)26-12-13-27-25-17-22(30)16-23(31-21(5)29)11-10-19(3)24(25)14-15-28(26,27)6/h10,18,20,23-27H,7-9,11-17H2,1-6H3/b19-10-/t20-,23+,24-,25-,26-,27+,28-/m1/s1
InChIKeyFSZWODPNMZAVAE-BMKYEPDYSA-N
MW430.67 g/mol
LogP7.14
Rot. Bonds6

About [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate

[(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate (PubChem CID 101258098) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate.

Molecular Properties

Compound Name[(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate
PubChem CID101258098
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name[(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate
SMILESCC(=O)O[C@H]1C/C=C(/C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC(=O)C1
InChIInChI=1S/C28H46O3/c1-18(2)8-7-9-20(4)26-12-13-27-25-17-22(30)16-23(31-21(5)29)11-10-19(3)24(25)14-15-28(26,27)6/h10,18,20,23-27H,7-9,11-17H2,1-6H3/b19-10-/t20-,23+,24-,25-,26-,27+,28-/m1/s1
InChIKeyFSZWODPNMZAVAE-BMKYEPDYSA-N
XLogP7.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate?
The IUPAC name of [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate (CID 101258098) is [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate.
What is the SMILES notation for [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate?
The canonical SMILES for [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate is CC(=O)O[C@H]1C/C=C(/C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC(=O)C1.
What is the InChIKey of [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate?
The InChIKey is FSZWODPNMZAVAE-BMKYEPDYSA-N. The full InChI is InChI=1S/C28H46O3/c1-18(2)8-7-9-20(4)26-12-13-27-25-17-22(30)16-23(31-21(5)29)11-10-19(3)24(25)14-15-28(26,27)6/h10,18,20,23-27H,7-9,11-17H2,1-6H3/b19-10-/t20-,23+,24-,25-,26-,27+,28-/m1/s1.
What are the key properties of [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate?
[(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate has a molecular weight of 430.67 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R,6R,9S,10Z,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-15-oxo-13-tricyclo[7.7.0.02,6]hexadec-10-enyl] acetate is sourced from PubChem (CID 101258098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).