(4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol

C15H26O4 — CID 154790821

IUPAC(4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1C(O)C=C(CO)[C@]2(O)CO
InChIInChI=1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11?,12-,14-,15+/m0/s1
InChIKeyHUZKUSWQRONLOJ-FXYBZAJKSA-N
MW270.37 g/mol
LogP0.84
Rot. Bonds2

About (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol

(4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol (PubChem CID 154790821) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol.

Molecular Properties

Compound Name(4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
PubChem CID154790821
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
SMILESCC1(C)CCC[C@@]2(C)[C@H]1C(O)C=C(CO)[C@]2(O)CO
InChIInChI=1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11?,12-,14-,15+/m0/s1
InChIKeyHUZKUSWQRONLOJ-FXYBZAJKSA-N
XLogP0.84
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R,4aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 11368827
(1R,4R,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 10643760
(1S,4S,8aS)-1,4-dihydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
CID 135296204
(5R,5aS,9aS,9bR)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 38350228
(5R,5aS,9aS,9bS)-5,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydrobenzo[g][2]benzofuran-1-one
CID 23955806
(1R,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydronaphthalen-1-ol
CID 139591338
(1S,2R,6S,7S,8R,9R,11R)-6-(hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol
CID 98050236
9-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol
CID 162973711
[(1R,4R,4aS,5R,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
CID 124815584
[(1R,4R,4aS,5S,8aS)-4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate
CID 124815585
methyl 2-[(1S,4S,8aS)-4-acetyloxy-2-(acetyloxymethyl)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]acetate
CID 132575869
[(1'R,4S,4'aS,8'aS)-2-ethyl-3'-(hydroxymethyl)-4'a,8',8'-trimethylspiro[1,3,2-dioxaborolane-4,4'-5,6,7,8a-tetrahydro-1H-naphthalene]-1'-yl] acetate
CID 14489298

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol?
The IUPAC name of (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol (CID 154790821) is (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol.
What is the SMILES notation for (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol?
The canonical SMILES for (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol is CC1(C)CCC[C@@]2(C)[C@H]1C(O)C=C(CO)[C@]2(O)CO.
What is the InChIKey of (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol?
The InChIKey is HUZKUSWQRONLOJ-FXYBZAJKSA-N. The full InChI is InChI=1S/C15H26O4/c1-13(2)5-4-6-14(3)12(13)11(18)7-10(8-16)15(14,19)9-17/h7,11-12,16-19H,4-6,8-9H2,1-3H3/t11?,12-,14-,15+/m0/s1.
What are the key properties of (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol?
(4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol has a molecular weight of 270.37 g/mol, XLogP of 0.84, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aS)-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol is sourced from PubChem (CID 154790821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).