(1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol

C15H26O3 — CID 10244059

IUPAC(1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol
SMILESCC1=C2[C@H](O)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)C[C@H]1O
InChIInChI=1S/C15H26O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,14,16-18H,5-7H2,1-4H3/t10-,11+,12+,14+,15-/m0/s1
InChIKeyOTHADBQYFUYGBF-PRSHDEELSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

About (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol

(1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol (PubChem CID 10244059) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol.

Molecular Properties

Compound Name(1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol
PubChem CID10244059
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol
SMILESCC1=C2[C@H](O)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)C[C@H]1O
InChIInChI=1S/C15H26O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,14,16-18H,5-7H2,1-4H3/t10-,11+,12+,14+,15-/m0/s1
InChIKeyOTHADBQYFUYGBF-PRSHDEELSA-N
XLogP1.86
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol?
The IUPAC name of (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol (CID 10244059) is (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol.
What is the SMILES notation for (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol?
The canonical SMILES for (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol is CC1=C2[C@H](O)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)C[C@H]1O.
What is the InChIKey of (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol?
The InChIKey is OTHADBQYFUYGBF-PRSHDEELSA-N. The full InChI is InChI=1S/C15H26O3/c1-8(2)10-5-6-15(4)12(17)7-11(16)9(3)13(15)14(10)18/h8,10-12,14,16-18H,5-7H2,1-4H3/t10-,11+,12+,14+,15-/m0/s1.
What are the key properties of (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol?
(1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol has a molecular weight of 254.37 g/mol, XLogP of 1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6S,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,3,5-triol is sourced from PubChem (CID 10244059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).