(1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

C30H35NO4S — CID 143977198

About (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid

(1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 143977198) has the molecular formula C30H35NO4S and a molecular weight of 505.68 g/mol. Its IUPAC name is (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 143977198
• Molecular Formula: C30H35NO4S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.23
• IUPAC Name: (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
• SMILES: CO[C@H](c1cc(COc2ccc3c(c2)[C@@]2(CCC3)[C@H](C(=O)O)[C@@H]2C)ccc1-c1cncs1)C(C)(C)C
• InChI: InChI=1S/C30H35NO4S/c1-18-26(28(32)33)30(18)12-6-7-20-9-10-21(14-24(20)30)35-16-19-8-11-22(25-15-31-17-36-25)23(13-19)27(34-5)29(2,3)4/h8-11,13-15,17-18,26-27H,6-7,12,16H2,1-5H3,(H,32,33)/t18-,26-,27+,30-/m0/s1
• InChIKey: VJADSUZCBNTTEF-DAXMBCTNSA-N
• XLogP: 7.05
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid (CID 143977198) is (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is CO[C@H](c1cc(COc2ccc3c(c2)[C@@]2(CCC3)[C@H](C(=O)O)[C@@H]2C)ccc1-c1cncs1)C(C)(C)C.

What is the InChIKey of (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is VJADSUZCBNTTEF-DAXMBCTNSA-N. The full InChI is InChI=1S/C30H35NO4S/c1-18-26(28(32)33)30(18)12-6-7-20-9-10-21(14-24(20)30)35-16-19-8-11-22(25-15-31-17-36-25)23(13-19)27(34-5)29(2,3)4/h8-11,13-15,17-18,26-27H,6-7,12,16H2,1-5H3,(H,32,33)/t18-,26-,27+,30-/m0/s1.

What are the key properties of (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid?

(1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 505.68 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3'S,4R)-6-[[3-[(1S)-1-methoxy-2,2-dimethylpropyl]-4-(1,3-thiazol-5-yl)phenyl]methoxy]-3'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 143977198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).