[2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate

C23H32O7 — CID 131751864

IUPAC[2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)c(O)cc1O
InChIInChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3
InChIKeyXAJFXYLALLZDAD-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.11
Rot. Bonds3

About [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate

[2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate (PubChem CID 131751864) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate
PubChem CID131751864
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name[2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate
SMILESCc1cc(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)c(O)cc1O
InChIInChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3
InChIKeyXAJFXYLALLZDAD-UHFFFAOYSA-N
XLogP2.11
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate?
The IUPAC name of [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate (CID 131751864) is [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate.
What is the SMILES notation for [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate?
The canonical SMILES for [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate is Cc1cc(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)c(O)cc1O.
What is the InChIKey of [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate?
The InChIKey is XAJFXYLALLZDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3.
What are the key properties of [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate?
[2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate has a molecular weight of 420.50 g/mol, XLogP of 2.11, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,3,4,4a,5,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-5-methylbenzoate is sourced from PubChem (CID 131751864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).