(2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane

C19H28O3 — CID 10470317

IUPAC(2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
SMILESC[C@@H]1CCCO[C@@]12CC[C@H](C)[C@@H](COCc1ccccc1)O2
InChIInChI=1S/C19H28O3/c1-15-10-11-19(16(2)7-6-12-21-19)22-18(15)14-20-13-17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3/t15-,16+,18+,19+/m0/s1
InChIKeyMAGLMKYHMHJSLF-QFHJOOASSA-N
MW304.43 g/mol
LogP4.16
Rot. Bonds4

About (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane

(2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane (PubChem CID 10470317) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
PubChem CID10470317
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
SMILESC[C@@H]1CCCO[C@@]12CC[C@H](C)[C@@H](COCc1ccccc1)O2
InChIInChI=1S/C19H28O3/c1-15-10-11-19(16(2)7-6-12-21-19)22-18(15)14-20-13-17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3/t15-,16+,18+,19+/m0/s1
InChIKeyMAGLMKYHMHJSLF-QFHJOOASSA-N
XLogP4.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane (CID 10470317) is (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane is C[C@@H]1CCCO[C@@]12CC[C@H](C)[C@@H](COCc1ccccc1)O2.
What is the InChIKey of (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane?
The InChIKey is MAGLMKYHMHJSLF-QFHJOOASSA-N. The full InChI is InChI=1S/C19H28O3/c1-15-10-11-19(16(2)7-6-12-21-19)22-18(15)14-20-13-17-8-4-3-5-9-17/h3-5,8-9,15-16,18H,6-7,10-14H2,1-2H3/t15-,16+,18+,19+/m0/s1.
What are the key properties of (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane?
(2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane has a molecular weight of 304.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,11R)-3,11-dimethyl-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 10470317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).