1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid

C15H24O5 — CID 45359303

IUPAC1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
SMILESCC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O
InChIInChI=1S/C15H24O5/c1-13(2)5-4-6-14(3)11(13)10(17)7-9(8-16)15(14,20)12(18)19/h7,10-11,16-17,20H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyLZNVQLZWBFBDBG-UHFFFAOYSA-N
MW284.35 g/mol
LogP0.93
Rot. Bonds2

About 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid

1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid (PubChem CID 45359303) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
PubChem CID45359303
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
SMILESCC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O
InChIInChI=1S/C15H24O5/c1-13(2)5-4-6-14(3)11(13)10(17)7-9(8-16)15(14,20)12(18)19/h7,10-11,16-17,20H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyLZNVQLZWBFBDBG-UHFFFAOYSA-N
XLogP0.93
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
The IUPAC name of 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid (CID 45359303) is 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
The canonical SMILES for 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid is CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O.
What is the InChIKey of 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
The InChIKey is LZNVQLZWBFBDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-13(2)5-4-6-14(3)11(13)10(17)7-9(8-16)15(14,20)12(18)19/h7,10-11,16-17,20H,4-6,8H2,1-3H3,(H,18,19).
What are the key properties of 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 45359303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).