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

C15H22O4 — CID 23661648

IUPAC(4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-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]([C@@H]1O)[C@@]1(C)CCC1=C(C(=O)O)[C@H]2O
InChIInChI=1S/C15H22O4/c1-14(2)6-7-10(12(14)17)15(3)5-4-8(15)9(11(7)16)13(18)19/h7,10-12,16-17H,4-6H2,1-3H3,(H,18,19)/t7-,10-,11+,12+,15+/m1/s1
InChIKeyUXXPIIFLCFHOMQ-DZNDSTAUSA-N
MW266.34 g/mol
LogP1.57
Rot. Bonds1

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

(4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid (PubChem CID 23661648) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid.

Molecular Properties

Compound Name(4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid
PubChem CID23661648
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-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]([C@@H]1O)[C@@]1(C)CCC1=C(C(=O)O)[C@H]2O
InChIInChI=1S/C15H22O4/c1-14(2)6-7-10(12(14)17)15(3)5-4-8(15)9(11(7)16)13(18)19/h7,10-12,16-17H,4-6H2,1-3H3,(H,18,19)/t7-,10-,11+,12+,15+/m1/s1
InChIKeyUXXPIIFLCFHOMQ-DZNDSTAUSA-N
XLogP1.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
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,7S,7aS,7bR)-4,7-dihydroxy-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,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
The IUPAC name of (4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid (CID 23661648) is (4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-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,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
The canonical SMILES for (4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-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]([C@@H]1O)[C@@]1(C)CCC1=C(C(=O)O)[C@H]2O.
What is the InChIKey of (4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
The InChIKey is UXXPIIFLCFHOMQ-DZNDSTAUSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2)6-7-10(12(14)17)15(3)5-4-8(15)9(11(7)16)13(18)19/h7,10-12,16-17H,4-6H2,1-3H3,(H,18,19)/t7-,10-,11+,12+,15+/m1/s1.
What are the key properties of (4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid?
(4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-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, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7S,7aS,7bR)-4,7-dihydroxy-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-3-carboxylic acid is sourced from PubChem (CID 23661648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).