(3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol

C12H22O4 — CID 163090404

IUPAC(3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
SMILESCC[C@@H]1CC[C@]2(C[C@H](O)[C@@H](CO)CO2)OC1
InChIInChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+,12+/m1/s1
InChIKeyVDWRKBZMQNPUOB-RHYQMDGZSA-N
MW230.30 g/mol
LogP0.91
Rot. Bonds2

About (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol

(3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol (PubChem CID 163090404) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
PubChem CID163090404
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol
SMILESCC[C@@H]1CC[C@]2(C[C@H](O)[C@@H](CO)CO2)OC1
InChIInChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+,12+/m1/s1
InChIKeyVDWRKBZMQNPUOB-RHYQMDGZSA-N
XLogP0.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol?
The IUPAC name of (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol (CID 163090404) is (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol?
The canonical SMILES for (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol is CC[C@@H]1CC[C@]2(C[C@H](O)[C@@H](CO)CO2)OC1.
What is the InChIKey of (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol?
The InChIKey is VDWRKBZMQNPUOB-RHYQMDGZSA-N. The full InChI is InChI=1S/C12H22O4/c1-2-9-3-4-12(15-7-9)5-11(14)10(6-13)8-16-12/h9-11,13-14H,2-8H2,1H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol?
(3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol has a molecular weight of 230.30 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S,9R)-9-ethyl-3-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 163090404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).