(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione

C27H32O6 — CID 10671347

IUPAC(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
SMILESO=C1C[C@H](CCOCc2ccccc2)OC2(C1)CC(=O)C[C@H](CCOCc1ccccc1)O2
InChIInChI=1S/C27H32O6/c28-23-15-25(11-13-30-19-21-7-3-1-4-8-21)32-27(17-23)18-24(29)16-26(33-27)12-14-31-20-22-9-5-2-6-10-22/h1-10,25-26H,11-20H2/t25-,26-,27?/m0/s1
InChIKeyNGDAQYSAPJHYQJ-TXIPYEPDSA-N
MW452.55 g/mol
LogP4.39
Rot. Bonds10

About (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione

(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione (PubChem CID 10671347) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione.

Molecular Properties

Compound Name(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
PubChem CID10671347
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
SMILESO=C1C[C@H](CCOCc2ccccc2)OC2(C1)CC(=O)C[C@H](CCOCc1ccccc1)O2
InChIInChI=1S/C27H32O6/c28-23-15-25(11-13-30-19-21-7-3-1-4-8-21)32-27(17-23)18-24(29)16-26(33-27)12-14-31-20-22-9-5-2-6-10-22/h1-10,25-26H,11-20H2/t25-,26-,27?/m0/s1
InChIKeyNGDAQYSAPJHYQJ-TXIPYEPDSA-N
XLogP4.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,6R,9R)-9-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-4-one
CID 11659756
(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 10776876
(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
CID 122688447
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 101251165
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
(3aS,6R,6aR)-6-hydroxy-6a-(5-phenylmethoxypentyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 67769105
(3R,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481651
(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481806
(5S)-5-(phenylmethoxymethyl)oxolan-3-one
CID 168857190
2-(3-phenylmethoxypropyl)-2,3-dihydropyran-4-one
CID 11075746
(4S)-4-(10-phenylmethoxydecyl)-1,3-dioxolan-2-one
CID 101081018

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione?
The IUPAC name of (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione (CID 10671347) is (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione.
What is the SMILES notation for (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione?
The canonical SMILES for (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione is O=C1C[C@H](CCOCc2ccccc2)OC2(C1)CC(=O)C[C@H](CCOCc1ccccc1)O2.
What is the InChIKey of (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione?
The InChIKey is NGDAQYSAPJHYQJ-TXIPYEPDSA-N. The full InChI is InChI=1S/C27H32O6/c28-23-15-25(11-13-30-19-21-7-3-1-4-8-21)32-27(17-23)18-24(29)16-26(33-27)12-14-31-20-22-9-5-2-6-10-22/h1-10,25-26H,11-20H2/t25-,26-,27?/m0/s1.
What are the key properties of (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione?
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione has a molecular weight of 452.55 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione is sourced from PubChem (CID 10671347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).