(1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol

C8H11ClO — CID 10441949

IUPAC(1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol
SMILESO[C@@H]1C(Cl)=C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H11ClO/c9-7-4-5-1-2-6(3-5)8(7)10/h4-6,8,10H,1-3H2/t5-,6+,8+/m1/s1
InChIKeyMQWROLAKHNHMQB-CHKWXVPMSA-N
MW158.63 g/mol
LogP1.90
Rot. Bonds

About (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol

(1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol (PubChem CID 10441949) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol.

Molecular Properties

Compound Name(1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol
PubChem CID10441949
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name(1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol
SMILESO[C@@H]1C(Cl)=C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C8H11ClO/c9-7-4-5-1-2-6(3-5)8(7)10/h4-6,8,10H,1-3H2/t5-,6+,8+/m1/s1
InChIKeyMQWROLAKHNHMQB-CHKWXVPMSA-N
XLogP1.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol?
The IUPAC name of (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol (CID 10441949) is (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol.
What is the SMILES notation for (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol?
The canonical SMILES for (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol is O[C@@H]1C(Cl)=C[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol?
The InChIKey is MQWROLAKHNHMQB-CHKWXVPMSA-N. The full InChI is InChI=1S/C8H11ClO/c9-7-4-5-1-2-6(3-5)8(7)10/h4-6,8,10H,1-3H2/t5-,6+,8+/m1/s1.
What are the key properties of (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol?
(1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol has a molecular weight of 158.63 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-chlorobicyclo[3.2.1]oct-3-en-2-ol is sourced from PubChem (CID 10441949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).