2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one

C20H32O3 — CID 58932828

IUPAC2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12CCC[C@@H](CC1CC(=O)C=CO1)O2
InChIInChI=1S/C20H32O3/c1-14(2)19-7-6-15(3)13-20(19)9-4-5-17(23-20)12-18-11-16(21)8-10-22-18/h8,10,14-15,17-19H,4-7,9,11-13H2,1-3H3/t15-,17+,18?,19+,20?/m1/s1
InChIKeyPYYXYVMQJBBGFX-AELQCGLWSA-N
MW320.47 g/mol
LogP4.65
Rot. Bonds3

About 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one

2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one (PubChem CID 58932828) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one
PubChem CID58932828
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)CC12CCC[C@@H](CC1CC(=O)C=CO1)O2
InChIInChI=1S/C20H32O3/c1-14(2)19-7-6-15(3)13-20(19)9-4-5-17(23-20)12-18-11-16(21)8-10-22-18/h8,10,14-15,17-19H,4-7,9,11-13H2,1-3H3/t15-,17+,18?,19+,20?/m1/s1
InChIKeyPYYXYVMQJBBGFX-AELQCGLWSA-N
XLogP4.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one?
The IUPAC name of 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one (CID 58932828) is 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one.
What is the SMILES notation for 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one?
The canonical SMILES for 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one is CC(C)[C@@H]1CC[C@@H](C)CC12CCC[C@@H](CC1CC(=O)C=CO1)O2.
What is the InChIKey of 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one?
The InChIKey is PYYXYVMQJBBGFX-AELQCGLWSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(2)19-7-6-15(3)13-20(19)9-4-5-17(23-20)12-18-11-16(21)8-10-22-18/h8,10,14-15,17-19H,4-7,9,11-13H2,1-3H3/t15-,17+,18?,19+,20?/m1/s1.
What are the key properties of 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one?
2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one has a molecular weight of 320.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,8R,11S)-8-methyl-11-propan-2-yl-1-oxaspiro[5.5]undecan-2-yl]methyl]-2,3-dihydropyran-4-one is sourced from PubChem (CID 58932828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).