(1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene

C19H26O3 — CID 11834664

IUPAC(1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene
SMILESCOc1cc(OC)c([C@H]2C=C(C)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C19H26O3/c1-11-7-13(15-10-14(11)19(15,2)3)18-16(21-5)8-12(20-4)9-17(18)22-6/h7-9,13-15H,10H2,1-6H3/t13-,14+,15-/m0/s1
InChIKeyZMFODHOIRRPETD-ZNMIVQPWSA-N
MW302.41 g/mol
LogP4.42
Rot. Bonds4

About (1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene

(1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene (PubChem CID 11834664) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene
PubChem CID11834664
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene
SMILESCOc1cc(OC)c([C@H]2C=C(C)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIInChI=1S/C19H26O3/c1-11-7-13(15-10-14(11)19(15,2)3)18-16(21-5)8-12(20-4)9-17(18)22-6/h7-9,13-15H,10H2,1-6H3/t13-,14+,15-/m0/s1
InChIKeyZMFODHOIRRPETD-ZNMIVQPWSA-N
XLogP4.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene (CID 11834664) is (1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene is COc1cc(OC)c([C@H]2C=C(C)[C@H]3C[C@@H]2C3(C)C)c(OC)c1.
What is the InChIKey of (1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene?
The InChIKey is ZMFODHOIRRPETD-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H26O3/c1-11-7-13(15-10-14(11)19(15,2)3)18-16(21-5)8-12(20-4)9-17(18)22-6/h7-9,13-15H,10H2,1-6H3/t13-,14+,15-/m0/s1.
What are the key properties of (1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene?
(1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene has a molecular weight of 302.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-2,6,6-trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 11834664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).