(1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol

C10H16O — CID 71361104

IUPAC(1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
SMILESCC1=CC[C@H]2[C@H](O)[C@@H]1C2(C)C
InChIInChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyIRZWAJHUWGZMMT-YIZRAAEISA-N
MW152.24 g/mol
LogP1.97
Rot. Bonds

About (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol

(1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol (PubChem CID 71361104) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol.

Molecular Properties

Compound Name(1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
PubChem CID71361104
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol
SMILESCC1=CC[C@H]2[C@H](O)[C@@H]1C2(C)C
InChIInChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyIRZWAJHUWGZMMT-YIZRAAEISA-N
XLogP1.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol?
The IUPAC name of (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol (CID 71361104) is (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol.
What is the SMILES notation for (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol?
The canonical SMILES for (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol is CC1=CC[C@H]2[C@H](O)[C@@H]1C2(C)C.
What is the InChIKey of (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol?
The InChIKey is IRZWAJHUWGZMMT-YIZRAAEISA-N. The full InChI is InChI=1S/C10H16O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-9,11H,5H2,1-3H3/t7-,8+,9-/m0/s1.
What are the key properties of (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol?
(1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol has a molecular weight of 152.24 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-ol is sourced from PubChem (CID 71361104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).