(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene

C25H40 — CID 139585045

IUPAC(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene
SMILESC=C1CC[C@@H]2C(C)=CC[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1
InChIKeyLEKZSODPLNANJP-ZSNUMUKESA-N
MW340.60 g/mol
LogP7.72
Rot. Bonds4

About (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene

(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene (PubChem CID 139585045) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene.

Molecular Properties

Compound Name(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene
PubChem CID139585045
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene
SMILESC=C1CC[C@@H]2C(C)=CC[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1
InChIKeyLEKZSODPLNANJP-ZSNUMUKESA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene?
The IUPAC name of (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene (CID 139585045) is (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene.
What is the SMILES notation for (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene?
The canonical SMILES for (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene is C=C1CC[C@@H]2C(C)=CC[C@H]3[C@@H]([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@H]12.
What is the InChIKey of (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene?
The InChIKey is LEKZSODPLNANJP-ZSNUMUKESA-N. The full InChI is InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1.
What are the key properties of (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene?
(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene has a molecular weight of 340.60 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.03,7]tetradec-8-ene is sourced from PubChem (CID 139585045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).