(1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol

C14H23ClO3 — CID 163090508

IUPAC(1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol
SMILESCC1(C)C[C@H]2[C@H]1C[C@@H](Cl)[C@@](C)(O)[C@H]1CC[C@@]2(O)O1
InChIInChI=1S/C14H23ClO3/c1-12(2)7-9-8(12)6-10(15)13(3,16)11-4-5-14(9,17)18-11/h8-11,16-17H,4-7H2,1-3H3/t8-,9+,10-,11-,13-,14-/m1/s1
InChIKeySVAWAPQDXAOEIY-AYDPQTPUSA-N
MW274.79 g/mol
LogP2.28
Rot. Bonds

About (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol

(1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol (PubChem CID 163090508) has the molecular formula C14H23ClO3 and a molecular weight of 274.79 g/mol. Its IUPAC name is (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol.

Molecular Properties

Compound Name(1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol
PubChem CID163090508
Molecular FormulaC14H23ClO3
Molecular Weight274.79 g/mol
Exact Mass274.13
IUPAC Name(1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol
SMILESCC1(C)C[C@H]2[C@H]1C[C@@H](Cl)[C@@](C)(O)[C@H]1CC[C@@]2(O)O1
InChIInChI=1S/C14H23ClO3/c1-12(2)7-9-8(12)6-10(15)13(3,16)11-4-5-14(9,17)18-11/h8-11,16-17H,4-7H2,1-3H3/t8-,9+,10-,11-,13-,14-/m1/s1
InChIKeySVAWAPQDXAOEIY-AYDPQTPUSA-N
XLogP2.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol?
The IUPAC name of (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol (CID 163090508) is (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol.
What is the SMILES notation for (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol?
The canonical SMILES for (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol is CC1(C)C[C@H]2[C@H]1C[C@@H](Cl)[C@@](C)(O)[C@H]1CC[C@@]2(O)O1.
What is the InChIKey of (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol?
The InChIKey is SVAWAPQDXAOEIY-AYDPQTPUSA-N. The full InChI is InChI=1S/C14H23ClO3/c1-12(2)7-9-8(12)6-10(15)13(3,16)11-4-5-14(9,17)18-11/h8-11,16-17H,4-7H2,1-3H3/t8-,9+,10-,11-,13-,14-/m1/s1.
What are the key properties of (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol?
(1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol has a molecular weight of 274.79 g/mol, XLogP of 2.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,7R,8S,9R)-7-chloro-4,4,8-trimethyl-12-oxatricyclo[7.2.1.02,5]dodecane-1,8-diol is sourced from PubChem (CID 163090508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).