(2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one

C16H28O4 — CID 10541062

IUPAC(2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@]2(C1)OC(=O)C[C@@H](C(C)(C)O)O2
InChIInChI=1S/C16H28O4/c1-10(2)12-7-6-11(3)16(9-12)19-13(15(4,5)18)8-14(17)20-16/h10-13,18H,6-9H2,1-5H3/t11-,12-,13+,16+/m1/s1
InChIKeyIIZQYRKDCOZNMN-FOCJUVANSA-N
MW284.40 g/mol
LogP2.88
Rot. Bonds2

About (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one

(2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one (PubChem CID 10541062) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one.

Molecular Properties

Compound Name(2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
PubChem CID10541062
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@]2(C1)OC(=O)C[C@@H](C(C)(C)O)O2
InChIInChI=1S/C16H28O4/c1-10(2)12-7-6-11(3)16(9-12)19-13(15(4,5)18)8-14(17)20-16/h10-13,18H,6-9H2,1-5H3/t11-,12-,13+,16+/m1/s1
InChIKeyIIZQYRKDCOZNMN-FOCJUVANSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(4S,6R,8R,11S)-4-(1,3-dioxolan-2-yl)-4,8-dimethyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-2-one
CID 21591026
(2S,6S,8R,11S)-2-(1,3-dioxolan-2-yl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 23244058
Methyl 2-ethyl-2-hydroxy-4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxobutanoate
CID 19019175
4-O-(2,3-diacetyloxypropyl) 1-O-(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-methylbutanedioate
CID 67026911
1-O-ethyl 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-2-methylbutanedioate
CID 90392273
(3,3,5-Trimethylcyclohexyl) 2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)acetate
CID 117647873
2,3-Dihydroxypropyl (5-methyl-2-propan-2-ylcyclohexyl) carbonate;4-(5-methyl-2-propan-2-ylcyclohexyl)oxy-4-oxobutanoic acid
CID 138504457
(2R)-2-acetyloxy-2-hydroxy-4-[(1R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid
CID 140027818
(5-Methyl-2-propan-2-ylcyclohexyl) 2,4-dihydroxy-2-methyl-3-oxopentanoate
CID 145724106
(5-Methyl-2-propan-2-ylcyclohexyl) 3,4-dihydroxybutanoate
CID 174223429
(4R,6R,8R,11R)-4,11-dimethyl-4-[(2R)-oxolan-2-yl]-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-2-one
CID 10495177
(2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
CID 10590197

Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
The IUPAC name of (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one (CID 10541062) is (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one.
What is the SMILES notation for (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
The canonical SMILES for (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one is CC(C)[C@@H]1CC[C@@H](C)[C@]2(C1)OC(=O)C[C@@H](C(C)(C)O)O2.
What is the InChIKey of (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
The InChIKey is IIZQYRKDCOZNMN-FOCJUVANSA-N. The full InChI is InChI=1S/C16H28O4/c1-10(2)12-7-6-11(3)16(9-12)19-13(15(4,5)18)8-14(17)20-16/h10-13,18H,6-9H2,1-5H3/t11-,12-,13+,16+/m1/s1.
What are the key properties of (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
(2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one has a molecular weight of 284.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R,11R)-2-(2-hydroxypropan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one is sourced from PubChem (CID 10541062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).