(3R,4S)-3,7,7-trimethyloxepane-3,4-diol

C9H18O3 — CID 23244381

IUPAC(3R,4S)-3,7,7-trimethyloxepane-3,4-diol
SMILESCC1(C)CC[C@H](O)[C@](C)(O)CO1
InChIInChI=1S/C9H18O3/c1-8(2)5-4-7(10)9(3,11)6-12-8/h7,10-11H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyOLSAWKMNBFWTAC-IONNQARKSA-N
MW174.24 g/mol
LogP0.69
Rot. Bonds

About (3R,4S)-3,7,7-trimethyloxepane-3,4-diol

(3R,4S)-3,7,7-trimethyloxepane-3,4-diol (PubChem CID 23244381) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (3R,4S)-3,7,7-trimethyloxepane-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-3,7,7-trimethyloxepane-3,4-diol
PubChem CID23244381
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(3R,4S)-3,7,7-trimethyloxepane-3,4-diol
SMILESCC1(C)CC[C@H](O)[C@](C)(O)CO1
InChIInChI=1S/C9H18O3/c1-8(2)5-4-7(10)9(3,11)6-12-8/h7,10-11H,4-6H2,1-3H3/t7-,9+/m0/s1
InChIKeyOLSAWKMNBFWTAC-IONNQARKSA-N
XLogP0.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,7,7-trimethyloxepane-3,4-diol?
The IUPAC name of (3R,4S)-3,7,7-trimethyloxepane-3,4-diol (CID 23244381) is (3R,4S)-3,7,7-trimethyloxepane-3,4-diol.
What is the SMILES notation for (3R,4S)-3,7,7-trimethyloxepane-3,4-diol?
The canonical SMILES for (3R,4S)-3,7,7-trimethyloxepane-3,4-diol is CC1(C)CC[C@H](O)[C@](C)(O)CO1.
What is the InChIKey of (3R,4S)-3,7,7-trimethyloxepane-3,4-diol?
The InChIKey is OLSAWKMNBFWTAC-IONNQARKSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(2)5-4-7(10)9(3,11)6-12-8/h7,10-11H,4-6H2,1-3H3/t7-,9+/m0/s1.
What are the key properties of (3R,4S)-3,7,7-trimethyloxepane-3,4-diol?
(3R,4S)-3,7,7-trimethyloxepane-3,4-diol has a molecular weight of 174.24 g/mol, XLogP of 0.69, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,7,7-trimethyloxepane-3,4-diol is sourced from PubChem (CID 23244381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).