(1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol

C18H32O3 — CID 163850152

IUPAC(1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol
SMILESCCOCC1(O)CCC([C@H]2CCC3(C)[C@H](O)[C@@]3(C)C2)CC1
InChIInChI=1S/C18H32O3/c1-4-21-12-18(20)9-6-13(7-10-18)14-5-8-16(2)15(19)17(16,3)11-14/h13-15,19-20H,4-12H2,1-3H3/t13?,14-,15-,16?,17+,18?/m0/s1
InChIKeyOTRJTAXTZCHWPU-DVNJWQLZSA-N
MW296.45 g/mol
LogP3.13
Rot. Bonds4

About (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol

(1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol (PubChem CID 163850152) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol.

Molecular Properties

Compound Name(1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol
PubChem CID163850152
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol
SMILESCCOCC1(O)CCC([C@H]2CCC3(C)[C@H](O)[C@@]3(C)C2)CC1
InChIInChI=1S/C18H32O3/c1-4-21-12-18(20)9-6-13(7-10-18)14-5-8-16(2)15(19)17(16,3)11-14/h13-15,19-20H,4-12H2,1-3H3/t13?,14-,15-,16?,17+,18?/m0/s1
InChIKeyOTRJTAXTZCHWPU-DVNJWQLZSA-N
XLogP3.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol?
The IUPAC name of (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol (CID 163850152) is (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol.
What is the SMILES notation for (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol?
The canonical SMILES for (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol is CCOCC1(O)CCC([C@H]2CCC3(C)[C@H](O)[C@@]3(C)C2)CC1.
What is the InChIKey of (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol?
The InChIKey is OTRJTAXTZCHWPU-DVNJWQLZSA-N. The full InChI is InChI=1S/C18H32O3/c1-4-21-12-18(20)9-6-13(7-10-18)14-5-8-16(2)15(19)17(16,3)11-14/h13-15,19-20H,4-12H2,1-3H3/t13?,14-,15-,16?,17+,18?/m0/s1.
What are the key properties of (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol?
(1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol has a molecular weight of 296.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol is sourced from PubChem (CID 163850152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).