(1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid

C20H30O3 — CID 139589750

IUPAC(1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid
SMILESC[C@@H]1C[C@@H](O)[C@H](C)[C@@]12CCC1=C2C[C@@]2(C)CC[C@](C)(C(=O)O)[C@@H]12
InChIInChI=1S/C20H30O3/c1-11-9-15(21)12(2)20(11)6-5-13-14(20)10-18(3)7-8-19(4,16(13)18)17(22)23/h11-12,15-16,21H,5-10H2,1-4H3,(H,22,23)/t11-,12+,15-,16+,18-,19+,20-/m1/s1
InChIKeyIXEKUSSTAAFIKN-FKBRWOSRSA-N
MW318.46 g/mol
LogP4.01
Rot. Bonds1

About (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid

(1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid (PubChem CID 139589750) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid.

Molecular Properties

Compound Name(1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid
PubChem CID139589750
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid
SMILESC[C@@H]1C[C@@H](O)[C@H](C)[C@@]12CCC1=C2C[C@@]2(C)CC[C@](C)(C(=O)O)[C@@H]12
InChIInChI=1S/C20H30O3/c1-11-9-15(21)12(2)20(11)6-5-13-14(20)10-18(3)7-8-19(4,16(13)18)17(22)23/h11-12,15-16,21H,5-10H2,1-4H3,(H,22,23)/t11-,12+,15-,16+,18-,19+,20-/m1/s1
InChIKeyIXEKUSSTAAFIKN-FKBRWOSRSA-N
XLogP4.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid?
The IUPAC name of (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid (CID 139589750) is (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid.
What is the SMILES notation for (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid?
The canonical SMILES for (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid is C[C@@H]1C[C@@H](O)[C@H](C)[C@@]12CCC1=C2C[C@@]2(C)CC[C@](C)(C(=O)O)[C@@H]12.
What is the InChIKey of (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid?
The InChIKey is IXEKUSSTAAFIKN-FKBRWOSRSA-N. The full InChI is InChI=1S/C20H30O3/c1-11-9-15(21)12(2)20(11)6-5-13-14(20)10-18(3)7-8-19(4,16(13)18)17(22)23/h11-12,15-16,21H,5-10H2,1-4H3,(H,22,23)/t11-,12+,15-,16+,18-,19+,20-/m1/s1.
What are the key properties of (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid?
(1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2'R,3'R,3bR,4S,5'R,6aR)-3'-hydroxy-2',4,5',6a-tetramethylspiro[2,3,3b,5,6,7-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]-4-carboxylic acid is sourced from PubChem (CID 139589750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).