(3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene

C25H40 — CID 139586234

IUPAC(3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C=C3[C@H](CC[C@@H]3C)C(C)=CC[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/h8,11,16,18,20-22,24H,7,9-10,12-15H2,1-6H3/t18-,20-,21+,22+,24-,25+/m0/s1
InChIKeyHVZVENPVUYEHDQ-LJUDRSLLSA-N
MW340.60 g/mol
LogP7.72
Rot. Bonds4

About (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene

(3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene (PubChem CID 139586234) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene.

Molecular Properties

Compound Name(3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene
PubChem CID139586234
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C=C3[C@H](CC[C@@H]3C)C(C)=CC[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/h8,11,16,18,20-22,24H,7,9-10,12-15H2,1-6H3/t18-,20-,21+,22+,24-,25+/m0/s1
InChIKeyHVZVENPVUYEHDQ-LJUDRSLLSA-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 (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene?
The IUPAC name of (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene (CID 139586234) is (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene.
What is the SMILES notation for (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene?
The canonical SMILES for (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene is CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)C=C3[C@H](CC[C@@H]3C)C(C)=CC[C@@H]12.
What is the InChIKey of (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene?
The InChIKey is HVZVENPVUYEHDQ-LJUDRSLLSA-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/h8,11,16,18,20-22,24H,7,9-10,12-15H2,1-6H3/t18-,20-,21+,22+,24-,25+/m0/s1.
What are the key properties of (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene?
(3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene 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 (3S,6R,7S,11R,14S)-3,10,14-trimethyl-6-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradeca-1,9-diene is sourced from PubChem (CID 139586234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).