(2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid

C25H40O6 — CID 70697851

IUPAC(2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]([C@](C)(O)CO)[C@@]4(CCC(=O)O4)C[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O6/c1-15(21(28)29)17-8-11-23(3)18-5-6-19(24(4,30)14-26)25(12-9-20(27)31-25)13-16(18)7-10-22(17,23)2/h15-19,26,30H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17+,18-,19-,22+,23-,24+,25+/m0/s1
InChIKeyGFRDTMTUJTYIJJ-IUSUREMMSA-N
MW436.59 g/mol
LogP3.78
Rot. Bonds4

About (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid

(2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid (PubChem CID 70697851) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid
PubChem CID70697851
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name(2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]([C@](C)(O)CO)[C@@]4(CCC(=O)O4)C[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O6/c1-15(21(28)29)17-8-11-23(3)18-5-6-19(24(4,30)14-26)25(12-9-20(27)31-25)13-16(18)7-10-22(17,23)2/h15-19,26,30H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17+,18-,19-,22+,23-,24+,25+/m0/s1
InChIKeyGFRDTMTUJTYIJJ-IUSUREMMSA-N
XLogP3.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid (CID 70697851) is (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid is C[C@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]([C@](C)(O)CO)[C@@]4(CCC(=O)O4)C[C@H]3CC[C@]12C.
What is the InChIKey of (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid?
The InChIKey is GFRDTMTUJTYIJJ-IUSUREMMSA-N. The full InChI is InChI=1S/C25H40O6/c1-15(21(28)29)17-8-11-23(3)18-5-6-19(24(4,30)14-26)25(12-9-20(27)31-25)13-16(18)7-10-22(17,23)2/h15-19,26,30H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17+,18-,19-,22+,23-,24+,25+/m0/s1.
What are the key properties of (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid?
(2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid has a molecular weight of 436.59 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid is sourced from PubChem (CID 70697851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).