(4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid

C15H22O3 — CID 146683532

IUPAC(4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid
SMILESCC1(C)C[C@H]2[C@H](O)C(C(=O)O)=C3CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(2)6-8-10(7-14)15(3)5-4-9(15)11(12(8)16)13(17)18/h8,10,12,16H,4-7H2,1-3H3,(H,17,18)/t8-,10+,12+,15+/m1/s1
InChIKeyBLHWUDYFVHCFRU-KHNKHLGUSA-N
MW250.34 g/mol
LogP2.59
Rot. Bonds1

About (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid

(4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid (PubChem CID 146683532) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid.

Molecular Properties

Compound Name(4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid
PubChem CID146683532
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid
SMILESCC1(C)C[C@H]2[C@H](O)C(C(=O)O)=C3CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(2)6-8-10(7-14)15(3)5-4-9(15)11(12(8)16)13(17)18/h8,10,12,16H,4-7H2,1-3H3,(H,17,18)/t8-,10+,12+,15+/m1/s1
InChIKeyBLHWUDYFVHCFRU-KHNKHLGUSA-N
XLogP2.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
The IUPAC name of (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid (CID 146683532) is (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid.
What is the SMILES notation for (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
The canonical SMILES for (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid is CC1(C)C[C@H]2[C@H](O)C(C(=O)O)=C3CC[C@]3(C)[C@H]2C1.
What is the InChIKey of (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
The InChIKey is BLHWUDYFVHCFRU-KHNKHLGUSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)6-8-10(7-14)15(3)5-4-9(15)11(12(8)16)13(17)18/h8,10,12,16H,4-7H2,1-3H3,(H,17,18)/t8-,10+,12+,15+/m1/s1.
What are the key properties of (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
(4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid is sourced from PubChem (CID 146683532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).