(3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid

C34H38O6S — CID 118619077

IUPAC(3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)C[C@@H](c1cccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)(=O)CC4)cc2CCC3)c1)C1CC1
InChIInChI=1S/C34H38O6S/c35-34(36)20-32(26-9-10-26)28-5-2-6-29(19-28)40-22-24-7-8-25-3-1-4-27-18-30(11-12-31(27)33(25)17-24)39-21-23-13-15-41(37,38)16-14-23/h2,5-8,11-12,17-19,23,26,32H,1,3-4,9-10,13-16,20-22H2,(H,35,36)/t32-/m1/s1
InChIKeyMDLMOTBTGREVBM-JGCGQSQUSA-N
MW574.74 g/mol
LogP6.59
Rot. Bonds10

About (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid

(3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid (PubChem CID 118619077) has the molecular formula C34H38O6S and a molecular weight of 574.74 g/mol. Its IUPAC name is (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
PubChem CID118619077
Molecular FormulaC34H38O6S
Molecular Weight574.74 g/mol
Exact Mass574.24
IUPAC Name(3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)C[C@@H](c1cccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)(=O)CC4)cc2CCC3)c1)C1CC1
InChIInChI=1S/C34H38O6S/c35-34(36)20-32(26-9-10-26)28-5-2-6-29(19-28)40-22-24-7-8-25-3-1-4-27-18-30(11-12-31(27)33(25)17-24)39-21-23-13-15-41(37,38)16-14-23/h2,5-8,11-12,17-19,23,26,32H,1,3-4,9-10,13-16,20-22H2,(H,35,36)/t32-/m1/s1
InChIKeyMDLMOTBTGREVBM-JGCGQSQUSA-N
XLogP6.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-cyclopropyl-3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
CID 144692277
(3R)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]hex-4-enoic acid
CID 154188453
3-[(3S)-6-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 129107198
(E)-3-[4-[[13-[(1,1-dihydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]hex-4-enoic acid
CID 118619353
(3S)-3-[4-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]-N-oxohex-4-ynamide
CID 163596732
4-[(14-ethyl-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)oxymethyl]thiane 1,1-dioxide
CID 163856837
3-[4-[[13-[(1-oxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]butanoic acid
CID 144692397
methyl (E)-3-[4-[[13-[(1,1-dihydroxythian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]hex-4-enoate
CID 118644951
prop-1-yne;3-[4-[[13-(thian-4-ylmethoxy)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid
CID 144692302
3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598988
2-[4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 118619347
3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 134388807

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid (CID 118619077) is (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid is O=C(O)C[C@@H](c1cccc(OCc2ccc3c(c2)-c2ccc(OCC4CCS(=O)(=O)CC4)cc2CCC3)c1)C1CC1.
What is the InChIKey of (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid?
The InChIKey is MDLMOTBTGREVBM-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H38O6S/c35-34(36)20-32(26-9-10-26)28-5-2-6-29(19-28)40-22-24-7-8-25-3-1-4-27-18-30(11-12-31(27)33(25)17-24)39-21-23-13-15-41(37,38)16-14-23/h2,5-8,11-12,17-19,23,26,32H,1,3-4,9-10,13-16,20-22H2,(H,35,36)/t32-/m1/s1.
What are the key properties of (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid?
(3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid has a molecular weight of 574.74 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopropyl-3-[3-[[13-[(1,1-dioxothian-4-yl)methoxy]-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118619077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).