(3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid

C25H38O5 — CID 143206807

IUPAC(3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid
SMILESCC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)C3(CC3CCC[C@H](O)CC(=O)O)C21
InChIInChI=1S/C25H38O5/c1-5-16(3)24(29)30-21-12-15(2)11-18-10-9-17(4)25(23(18)21)14-19(25)7-6-8-20(26)13-22(27)28/h9-11,15-17,19-21,23,26H,5-8,12-14H2,1-4H3,(H,27,28)/t15-,16-,17-,19?,20-,21?,23?,25?/m0/s1
InChIKeyGCFLCELZXYRAHB-PFDQOBEPSA-N
MW418.57 g/mol
LogP4.74
Rot. Bonds9

About (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid

(3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid (PubChem CID 143206807) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid.

Molecular Properties

Compound Name(3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid
PubChem CID143206807
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid
SMILESCC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)C3(CC3CCC[C@H](O)CC(=O)O)C21
InChIInChI=1S/C25H38O5/c1-5-16(3)24(29)30-21-12-15(2)11-18-10-9-17(4)25(23(18)21)14-19(25)7-6-8-20(26)13-22(27)28/h9-11,15-17,19-21,23,26H,5-8,12-14H2,1-4H3,(H,27,28)/t15-,16-,17-,19?,20-,21?,23?,25?/m0/s1
InChIKeyGCFLCELZXYRAHB-PFDQOBEPSA-N
XLogP4.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid?
The IUPAC name of (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid (CID 143206807) is (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid.
What is the SMILES notation for (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid?
The canonical SMILES for (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid is CC[C@H](C)C(=O)OC1C[C@@H](C)C=C2C=C[C@H](C)C3(CC3CCC[C@H](O)CC(=O)O)C21.
What is the InChIKey of (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid?
The InChIKey is GCFLCELZXYRAHB-PFDQOBEPSA-N. The full InChI is InChI=1S/C25H38O5/c1-5-16(3)24(29)30-21-12-15(2)11-18-10-9-17(4)25(23(18)21)14-19(25)7-6-8-20(26)13-22(27)28/h9-11,15-17,19-21,23,26H,5-8,12-14H2,1-4H3,(H,27,28)/t15-,16-,17-,19?,20-,21?,23?,25?/m0/s1.
What are the key properties of (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid?
(3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid has a molecular weight of 418.57 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(3R,7S)-3,7-dimethyl-1-[(2S)-2-methylbutanoyl]oxyspiro[2,3,7,8a-tetrahydro-1H-naphthalene-8,2'-cyclopropane]-1'-yl]-3-hydroxyhexanoic acid is sourced from PubChem (CID 143206807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).