(1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid

C15H24O3 — CID 177471533

IUPAC(1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H]3[C@H](C(=O)O)CC[C@@H]3[C@@](C)(O)CC[C@H]21
InChIInChI=1S/C15H24O3/c1-14(2)10-6-7-15(3,18)9-5-4-8(13(16)17)11(9)12(10)14/h8-12,18H,4-7H2,1-3H3,(H,16,17)/t8-,9+,10-,11-,12+,15+/m1/s1
InChIKeyURAOCOXAWYZKHI-PAFNWGCTSA-N
MW252.35 g/mol
LogP2.53
Rot. Bonds1

About (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid

(1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid (PubChem CID 177471533) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid.

Molecular Properties

Compound Name(1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid
PubChem CID177471533
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid
SMILESCC1(C)[C@@H]2[C@@H]3[C@H](C(=O)O)CC[C@@H]3[C@@](C)(O)CC[C@H]21
InChIInChI=1S/C15H24O3/c1-14(2)10-6-7-15(3,18)9-5-4-8(13(16)17)11(9)12(10)14/h8-12,18H,4-7H2,1-3H3,(H,16,17)/t8-,9+,10-,11-,12+,15+/m1/s1
InChIKeyURAOCOXAWYZKHI-PAFNWGCTSA-N
XLogP2.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid with MolForge

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Related Compounds

(1aS,4R,4aS,7S,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 162940151
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704
(1aR,4R,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 42433551
1-[(3aR,4R,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 154790342
1,7-bis(hydroxymethyl)-1,4-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 163064866
N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
CID 23425053
(1R,4R,7R,11S)-3,3,7,11-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecan-7-ol
CID 162912305
(1aS,4S,4aS,7aS,7bR)-1,1,4-trimethyl-7-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[e]azulen-4-ol
CID 162962302
(1S,2R,5R)-6,6-difluorobicyclo[3.1.0]hexane-2-carboxylic acid
CID 166000589
(1S,2S,4S)-5,5-dimethylbicyclo[2.1.1]hexane-2-carboxylic acid
CID 98513301
6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 18330854
1-[(3S,3aS,5R,8R,8aS)-8-hydroxy-3,8-dimethyl-2,3,3a,4,5,6,7,8a-octahydro-1H-azulen-5-yl]ethanone
CID 11447439

Frequently Asked Questions

What is the IUPAC name of (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid?
The IUPAC name of (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid (CID 177471533) is (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid.
What is the SMILES notation for (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid?
The canonical SMILES for (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid is CC1(C)[C@@H]2[C@@H]3[C@H](C(=O)O)CC[C@@H]3[C@@](C)(O)CC[C@H]21.
What is the InChIKey of (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid?
The InChIKey is URAOCOXAWYZKHI-PAFNWGCTSA-N. The full InChI is InChI=1S/C15H24O3/c1-14(2)10-6-7-15(3,18)9-5-4-8(13(16)17)11(9)12(10)14/h8-12,18H,4-7H2,1-3H3,(H,16,17)/t8-,9+,10-,11-,12+,15+/m1/s1.
What are the key properties of (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid?
(1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid has a molecular weight of 252.35 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid is sourced from PubChem (CID 177471533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).