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

C15H22O4 — CID 23661649

IUPAC(4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid
SMILESC[C@]1(CO)C[C@H]2[C@H](O)C(C(=O)O)=C3CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O4/c1-14(7-16)5-8-10(6-14)15(2)4-3-9(15)11(12(8)17)13(18)19/h8,10,12,16-17H,3-7H2,1-2H3,(H,18,19)/t8-,10+,12+,14+,15+/m1/s1
InChIKeyAOWXDQICAWSECK-DDRGDPGHSA-N
MW266.34 g/mol
LogP1.57
Rot. Bonds2

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

(4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid (PubChem CID 23661649) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid.

Molecular Properties

Compound Name(4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid
PubChem CID23661649
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid
SMILESC[C@]1(CO)C[C@H]2[C@H](O)C(C(=O)O)=C3CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O4/c1-14(7-16)5-8-10(6-14)15(2)4-3-9(15)11(12(8)17)13(18)19/h8,10,12,16-17H,3-7H2,1-2H3,(H,18,19)/t8-,10+,12+,14+,15+/m1/s1
InChIKeyAOWXDQICAWSECK-DDRGDPGHSA-N
XLogP1.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-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,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
The IUPAC name of (4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid (CID 23661649) is (4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid.
What is the SMILES notation for (4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
The canonical SMILES for (4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid is C[C@]1(CO)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,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
The InChIKey is AOWXDQICAWSECK-DDRGDPGHSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(7-16)5-8-10(6-14)15(2)4-3-9(15)11(12(8)17)13(18)19/h8,10,12,16-17H,3-7H2,1-2H3,(H,18,19)/t8-,10+,12+,14+,15+/m1/s1.
What are the key properties of (4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
(4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6R,7aS,7bR)-4-hydroxy-6-(hydroxymethyl)-6,7b-dimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid is sourced from PubChem (CID 23661649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).