(2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol

C20H30O — CID 163004117

IUPAC(2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol
SMILESCC(C)=C/C=C/[C@@](C)(O)[C@@H]1CC=C(C)[C@]23CC[C@@H](C)[C@H]2[C@H]13
InChIInChI=1S/C20H30O/c1-13(2)7-6-11-19(5,21)16-9-8-15(4)20-12-10-14(3)17(20)18(16)20/h6-8,11,14,16-18,21H,9-10,12H2,1-5H3/b11-6+/t14-,16-,17+,18+,19-,20-/m1/s1
InChIKeyRTLBATILCLJLNX-QCIQFDQOSA-N
MW286.46 g/mol
LogP4.89
Rot. Bonds3

About (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol

(2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol (PubChem CID 163004117) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol.

Molecular Properties

Compound Name(2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol
PubChem CID163004117
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol
SMILESCC(C)=C/C=C/[C@@](C)(O)[C@@H]1CC=C(C)[C@]23CC[C@@H](C)[C@H]2[C@H]13
InChIInChI=1S/C20H30O/c1-13(2)7-6-11-19(5,21)16-9-8-15(4)20-12-10-14(3)17(20)18(16)20/h6-8,11,14,16-18,21H,9-10,12H2,1-5H3/b11-6+/t14-,16-,17+,18+,19-,20-/m1/s1
InChIKeyRTLBATILCLJLNX-QCIQFDQOSA-N
XLogP4.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol?
The IUPAC name of (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol (CID 163004117) is (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol.
What is the SMILES notation for (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol?
The canonical SMILES for (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol is CC(C)=C/C=C/[C@@](C)(O)[C@@H]1CC=C(C)[C@]23CC[C@@H](C)[C@H]2[C@H]13.
What is the InChIKey of (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol?
The InChIKey is RTLBATILCLJLNX-QCIQFDQOSA-N. The full InChI is InChI=1S/C20H30O/c1-13(2)7-6-11-19(5,21)16-9-8-15(4)20-12-10-14(3)17(20)18(16)20/h6-8,11,14,16-18,21H,9-10,12H2,1-5H3/b11-6+/t14-,16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol?
(2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol has a molecular weight of 286.46 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E)-2-[(1R,4R,5S,6R,7R)-4,10-dimethyl-7-tricyclo[4.4.0.01,5]dec-9-enyl]-6-methylhepta-3,5-dien-2-ol is sourced from PubChem (CID 163004117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).