(1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene

C20H32 — CID 170989433

IUPAC(1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene
SMILESCC1=CCC2=CC(C)(C)CC[C@]2(C)C[C@H]2[C@@H](C)CC[C@@H]12
InChIInChI=1S/C20H32/c1-14-6-8-16-12-19(3,4)10-11-20(16,5)13-18-15(2)7-9-17(14)18/h6,12,15,17-18H,7-11,13H2,1-5H3/t15-,17-,18-,20+/m0/s1
InChIKeyXTOGEKDHHWZDDZ-TXJVSEOTSA-N
MW272.48 g/mol
LogP6.14
Rot. Bonds

About (1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene

(1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene (PubChem CID 170989433) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is (1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene.

Molecular Properties

Compound Name(1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene
PubChem CID170989433
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name(1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene
SMILESCC1=CCC2=CC(C)(C)CC[C@]2(C)C[C@H]2[C@@H](C)CC[C@@H]12
InChIInChI=1S/C20H32/c1-14-6-8-16-12-19(3,4)10-11-20(16,5)13-18-15(2)7-9-17(14)18/h6,12,15,17-18H,7-11,13H2,1-5H3/t15-,17-,18-,20+/m0/s1
InChIKeyXTOGEKDHHWZDDZ-TXJVSEOTSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.14
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,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene?
The IUPAC name of (1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene (CID 170989433) is (1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene.
What is the SMILES notation for (1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene?
The canonical SMILES for (1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene is CC1=CCC2=CC(C)(C)CC[C@]2(C)C[C@H]2[C@@H](C)CC[C@@H]12.
What is the InChIKey of (1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene?
The InChIKey is XTOGEKDHHWZDDZ-TXJVSEOTSA-N. The full InChI is InChI=1S/C20H32/c1-14-6-8-16-12-19(3,4)10-11-20(16,5)13-18-15(2)7-9-17(14)18/h6,12,15,17-18H,7-11,13H2,1-5H3/t15-,17-,18-,20+/m0/s1.
What are the key properties of (1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene?
(1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene has a molecular weight of 272.48 g/mol, XLogP of 6.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,7R)-1,4,8,13,13-pentamethyltricyclo[9.4.0.03,7]pentadeca-8,11-diene is sourced from PubChem (CID 170989433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).