(3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one

C27H34O5 — CID 11604561

IUPAC(3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one
SMILESC[C@H]1C(=O)C[C@]2(OC[C@H](OCc3ccccc3)C2(C)C)O[C@H]1CCOCc1ccccc1
InChIInChI=1S/C27H34O5/c1-20-23(28)16-27(32-24(20)14-15-29-17-21-10-6-4-7-11-21)26(2,3)25(19-31-27)30-18-22-12-8-5-9-13-22/h4-13,20,24-25H,14-19H2,1-3H3/t20-,24-,25-,27-/m0/s1
InChIKeyUGFDUOJLVCEANY-DCBAMDGSSA-N
MW438.56 g/mol
LogP4.93
Rot. Bonds8

About (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one

(3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one (PubChem CID 11604561) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one.

Molecular Properties

Compound Name(3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one
PubChem CID11604561
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name(3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one
SMILESC[C@H]1C(=O)C[C@]2(OC[C@H](OCc3ccccc3)C2(C)C)O[C@H]1CCOCc1ccccc1
InChIInChI=1S/C27H34O5/c1-20-23(28)16-27(32-24(20)14-15-29-17-21-10-6-4-7-11-21)26(2,3)25(19-31-27)30-18-22-12-8-5-9-13-22/h4-13,20,24-25H,14-19H2,1-3H3/t20-,24-,25-,27-/m0/s1
InChIKeyUGFDUOJLVCEANY-DCBAMDGSSA-N
XLogP4.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S,7R,8S)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one
CID 11396497
(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
CID 134866923
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
[(2R,3S,5S,7S,8S,9R)-7-[tert-butyl(diphenyl)silyl]oxy-4,4,8-trimethyl-2-[(2R)-oxiran-2-yl]-9-(2-phenylmethoxyethyl)-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 100997760
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
CID 11799077
[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate
CID 10384885
(2S,3R)-3-(2-phenylmethoxyethyl)oxirane-2-carbaldehyde
CID 131847944
(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane
CID 21160243
(3R,4S,5S,6S)-3,5-dimethyl-6-(2-phenylmethoxyethyl)-4-triethylsilyloxyoxan-2-one
CID 11361365

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one?
The IUPAC name of (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one (CID 11604561) is (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one.
What is the SMILES notation for (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one?
The canonical SMILES for (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one is C[C@H]1C(=O)C[C@]2(OC[C@H](OCc3ccccc3)C2(C)C)O[C@H]1CCOCc1ccccc1.
What is the InChIKey of (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one?
The InChIKey is UGFDUOJLVCEANY-DCBAMDGSSA-N. The full InChI is InChI=1S/C27H34O5/c1-20-23(28)16-27(32-24(20)14-15-29-17-21-10-6-4-7-11-21)26(2,3)25(19-31-27)30-18-22-12-8-5-9-13-22/h4-13,20,24-25H,14-19H2,1-3H3/t20-,24-,25-,27-/m0/s1.
What are the key properties of (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one?
(3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one has a molecular weight of 438.56 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7S,8R)-4,4,8-trimethyl-3-phenylmethoxy-7-(2-phenylmethoxyethyl)-1,6-dioxaspiro[4.5]decan-9-one is sourced from PubChem (CID 11604561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).