methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate

C21H26O6 — CID 10915733

IUPACmethyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)C(=O)OC[C@@]12O[C@H](OCc1ccccc1)CC=C2C
InChIInChI=1S/C21H26O6/c1-15-9-10-18(25-13-16-7-5-4-6-8-16)27-21(15)14-26-19(23)20(21,2)12-11-17(22)24-3/h4-9,18H,10-14H2,1-3H3/t18-,20+,21-/m0/s1
InChIKeySSBBRQLOJPDXDC-TYPHKJRUSA-N
MW374.43 g/mol
LogP3.15
Rot. Bonds6

About methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate

methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate (PubChem CID 10915733) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate
PubChem CID10915733
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namemethyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate
SMILESCOC(=O)CC[C@]1(C)C(=O)OC[C@@]12O[C@H](OCc1ccccc1)CC=C2C
InChIInChI=1S/C21H26O6/c1-15-9-10-18(25-13-16-7-5-4-6-8-16)27-21(15)14-26-19(23)20(21,2)12-11-17(22)24-3/h4-9,18H,10-14H2,1-3H3/t18-,20+,21-/m0/s1
InChIKeySSBBRQLOJPDXDC-TYPHKJRUSA-N
XLogP3.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate with MolForge

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Related Compounds

Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
Benzyl 8-(fluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 118435813
4-Allyl-4-benzyloxy-5-(2,2-dimethyl-[1,3]dioxolan-4-yl)-dihydro-furan-2,3-dione
CID 386046
L-Idopyranuronic acid, 3-O-(phenylmethyl)-, methyl ester, triacetate
CID 10862793
(3S,5S,9S)-9-methyl-3-phenyl-9-vinyl-4,7-dioxaspiro[4.4]nonane-1,6-dione
CID 25058730
[(4S,5S)-5-phenylmethoxyundec-1-en-4-yl] 3-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11213291
Ethyl 2-(2-phenyl-1,3-dioxolan-2-yl)acetate
CID 4305401
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]acetate
CID 11783079
4-(2-Phenyl-1,3-dioxolan-2-yl)butyl heptanoate
CID 22320894
Methyl 4-(2-phenyl-1,3-dioxolan-2-yl)butanoate
CID 22320905
Benzyl 8-(hydroxymethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 118435834
Di-tert-butyl [4-(1,3-dioxolan-2-yl)-3-fluorophenyl](methyl)malonate
CID 57443965

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate (CID 10915733) is methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate is COC(=O)CC[C@]1(C)C(=O)OC[C@@]12O[C@H](OCc1ccccc1)CC=C2C.
What is the InChIKey of methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate?
The InChIKey is SSBBRQLOJPDXDC-TYPHKJRUSA-N. The full InChI is InChI=1S/C21H26O6/c1-15-9-10-18(25-13-16-7-5-4-6-8-16)27-21(15)14-26-19(23)20(21,2)12-11-17(22)24-3/h4-9,18H,10-14H2,1-3H3/t18-,20+,21-/m0/s1.
What are the key properties of methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate?
methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate has a molecular weight of 374.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S,5S,7S)-4,10-dimethyl-3-oxo-7-phenylmethoxy-2,6-dioxaspiro[4.5]dec-9-en-4-yl]propanoate is sourced from PubChem (CID 10915733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).