(1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol

C15H26O3 — CID 14733707

IUPAC(1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol
SMILESCC(C)C1=CC[C@@]2(C)[C@H](O)C[C@H](O)[C@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H26O3/c1-9(2)10-5-6-14(3)11(7-10)15(4,18)13(17)8-12(14)16/h5,9,11-13,16-18H,6-8H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyFSMBJKQQINYARA-UXXRCYHCSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

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

(1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol (PubChem CID 14733707) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol
PubChem CID14733707
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol
SMILESCC(C)C1=CC[C@@]2(C)[C@H](O)C[C@H](O)[C@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H26O3/c1-9(2)10-5-6-14(3)11(7-10)15(4,18)13(17)8-12(14)16/h5,9,11-13,16-18H,6-8H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
InChIKeyFSMBJKQQINYARA-UXXRCYHCSA-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,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol?
The IUPAC name of (1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol (CID 14733707) is (1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol.
What is the SMILES notation for (1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol?
The canonical SMILES for (1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol is CC(C)C1=CC[C@@]2(C)[C@H](O)C[C@H](O)[C@](C)(O)[C@@H]2C1.
What is the InChIKey of (1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol?
The InChIKey is FSMBJKQQINYARA-UXXRCYHCSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)10-5-6-14(3)11(7-10)15(4,18)13(17)8-12(14)16/h5,9,11-13,16-18H,6-8H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1.
What are the key properties of (1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol?
(1R,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-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,2S,4R,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,2,4-triol is sourced from PubChem (CID 14733707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).