2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C30H42O7S — CID 142660649

IUPAC2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCCC1OC(=O)C(C)C(=O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(Sc3ccccc3)C(=O)OC12C
InChIInChI=1S/C30H42O7S/c1-9-22-30(7)23(26(28(34)37-30)38-21-13-11-10-12-14-21)19(4)24(31)17(2)15-29(6,35-8)16-18(3)25(32)20(5)27(33)36-22/h10-14,17-20,22-23,26H,9,15-16H2,1-8H3
InChIKeyMRRMKAUMXMIIMY-UHFFFAOYSA-N
MW546.73 g/mol
LogP5.28
Rot. Bonds4

About 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 142660649) has the molecular formula C30H42O7S and a molecular weight of 546.73 g/mol. Its IUPAC name is 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

Compound Name2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID142660649
Molecular FormulaC30H42O7S
Molecular Weight546.73 g/mol
Exact Mass546.27
IUPAC Name2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
SMILESCCC1OC(=O)C(C)C(=O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(Sc3ccccc3)C(=O)OC12C
InChIInChI=1S/C30H42O7S/c1-9-22-30(7)23(26(28(34)37-30)38-21-13-11-10-12-14-21)19(4)24(31)17(2)15-29(6,35-8)16-18(3)25(32)20(5)27(33)36-22/h10-14,17-20,22-23,26H,9,15-16H2,1-8H3
InChIKeyMRRMKAUMXMIIMY-UHFFFAOYSA-N
XLogP5.28
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.73
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone with MolForge

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Related Compounds

methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3aS,5S,7S,7aR)-5-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-[(2R)-6-oxoheptan-2-yl]-3-(phenylsulfanylmethyl)-3,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-2-one
CID 394129
[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
CID 45029453
S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 10864666
[3-(1-Methoxy-1-oxopropan-2-yl)-1-methyl-2-(phenylsulfanylmethyl)cyclopentyl] 2,2-dimethylpropanoate
CID 134980472
(1S,2R,5Z,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 90661039
(1S,2R,5E,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5469629
(1S,3R,5R,8E,13S,14R,15R)-14-hydroxy-5,9,13-trimethyl-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-17-one
CID 45029454
methyl 2-[(2S,3S,4R)-4-(benzenesulfonyl)-2-methyl-2-(4-methylpentyl)-5-oxooxolan-3-yl]acetate
CID 9978064
methyl 2-[(2S,3S,4R)-2-methyl-2-(4-methylpentyl)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10361432
methyl 2-[(2R,3R,4S)-2-hexyl-3-methyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10384184
2-[(2R,3R,4S)-2-octyl-5-oxo-4-phenylsulfanyloxolan-3-yl]acetic acid
CID 10570802

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The IUPAC name of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 142660649) is 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.
What is the SMILES notation for 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The canonical SMILES for 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC1OC(=O)C(C)C(=O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(Sc3ccccc3)C(=O)OC12C.
What is the InChIKey of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
The InChIKey is MRRMKAUMXMIIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O7S/c1-9-22-30(7)23(26(28(34)37-30)38-21-13-11-10-12-14-21)19(4)24(31)17(2)15-29(6,35-8)16-18(3)25(32)20(5)27(33)36-22/h10-14,17-20,22-23,26H,9,15-16H2,1-8H3.
What are the key properties of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?
2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 546.73 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 142660649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).