(2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one

C16H26O5 — CID 10590197

IUPAC(2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
SMILESCC(C)C1CC[C@@H](C)[C@]2(C1)OC(=O)C[C@@H](C1OCCO1)O2
InChIInChI=1S/C16H26O5/c1-10(2)12-5-4-11(3)16(9-12)20-13(8-14(17)21-16)15-18-6-7-19-15/h10-13,15H,4-9H2,1-3H3/t11-,12?,13+,16+/m1/s1
InChIKeyUOMWIKXIUQKTKF-ZEPWULLGSA-N
MW298.38 g/mol
LogP2.48
Rot. Bonds2

About (2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one

(2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one (PubChem CID 10590197) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S,6S,8R,11R)-2-(1,3-dioxolan-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-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
PubChem CID10590197
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one
SMILESCC(C)C1CC[C@@H](C)[C@]2(C1)OC(=O)C[C@@H](C1OCCO1)O2
InChIInChI=1S/C16H26O5/c1-10(2)12-5-4-11(3)16(9-12)20-13(8-14(17)21-16)15-18-6-7-19-15/h10-13,15H,4-9H2,1-3H3/t11-,12?,13+,16+/m1/s1
InChIKeyUOMWIKXIUQKTKF-ZEPWULLGSA-N
XLogP2.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R,11R)-2-(1,3-dioxolan-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-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one (CID 10590197) is (2S,6S,8R,11R)-2-(1,3-dioxolan-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-(1,3-dioxolan-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-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one is CC(C)C1CC[C@@H](C)[C@]2(C1)OC(=O)C[C@@H](C1OCCO1)O2.
What is the InChIKey of (2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
The InChIKey is UOMWIKXIUQKTKF-ZEPWULLGSA-N. The full InChI is InChI=1S/C16H26O5/c1-10(2)12-5-4-11(3)16(9-12)20-13(8-14(17)21-16)15-18-6-7-19-15/h10-13,15H,4-9H2,1-3H3/t11-,12?,13+,16+/m1/s1.
What are the key properties of (2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one?
(2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one has a molecular weight of 298.38 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R,11R)-2-(1,3-dioxolan-2-yl)-11-methyl-8-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-one is sourced from PubChem (CID 10590197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).