(1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol

C15H26O3 — CID 162933875

IUPAC(1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol
SMILESCC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@]2(O)C[C@@H]1O
InChIInChI=1S/C15H26O3/c1-9(2)11-5-6-14(4,17)15(18)8-13(16)10(3)7-12(11)15/h7,9,11-13,16-18H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15+/m0/s1
InChIKeySFWXPFAEUBYCET-YYFQZIEXSA-N
MW254.37 g/mol
LogP1.86
Rot. Bonds1

About (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol

(1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol (PubChem CID 162933875) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol.

Molecular Properties

Compound Name(1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol
PubChem CID162933875
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol
SMILESCC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@]2(O)C[C@@H]1O
InChIInChI=1S/C15H26O3/c1-9(2)11-5-6-14(4,17)15(18)8-13(16)10(3)7-12(11)15/h7,9,11-13,16-18H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15+/m0/s1
InChIKeySFWXPFAEUBYCET-YYFQZIEXSA-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 (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol?
The IUPAC name of (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol (CID 162933875) is (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol.
What is the SMILES notation for (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol?
The canonical SMILES for (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol is CC1=C[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@]2(O)C[C@@H]1O.
What is the InChIKey of (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol?
The InChIKey is SFWXPFAEUBYCET-YYFQZIEXSA-N. The full InChI is InChI=1S/C15H26O3/c1-9(2)11-5-6-14(4,17)15(18)8-13(16)10(3)7-12(11)15/h7,9,11-13,16-18H,5-6,8H2,1-4H3/t11-,12-,13-,14-,15+/m0/s1.
What are the key properties of (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol?
(1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-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 (1S,4S,4aR,7S,8aR)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,7,8a-triol is sourced from PubChem (CID 162933875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).