(1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol

C15H26O3 — CID 11994819

IUPAC(1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol
SMILESC=C1C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H26O3/c1-8(2)10-5-6-15(4)12(13(10)17)9(3)7-11(16)14(15)18/h8,10-14,16-18H,3,5-7H2,1-2,4H3/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyQZZPVQAAGDDIRD-RHTUOURWSA-N
MW254.37 g/mol
LogP1.72
Rot. Bonds1

About (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol

(1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol (PubChem CID 11994819) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol.

Molecular Properties

Compound Name(1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol
PubChem CID11994819
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol
SMILESC=C1C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12
InChIInChI=1S/C15H26O3/c1-8(2)10-5-6-15(4)12(13(10)17)9(3)7-11(16)14(15)18/h8,10-14,16-18H,3,5-7H2,1-2,4H3/t10-,11+,12+,13-,14-,15-/m0/s1
InChIKeyQZZPVQAAGDDIRD-RHTUOURWSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol?
The IUPAC name of (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol (CID 11994819) is (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol.
What is the SMILES notation for (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol?
The canonical SMILES for (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol is C=C1C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12.
What is the InChIKey of (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol?
The InChIKey is QZZPVQAAGDDIRD-RHTUOURWSA-N. The full InChI is InChI=1S/C15H26O3/c1-8(2)10-5-6-15(4)12(13(10)17)9(3)7-11(16)14(15)18/h8,10-14,16-18H,3,5-7H2,1-2,4H3/t10-,11+,12+,13-,14-,15-/m0/s1.
What are the key properties of (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol?
(1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol has a molecular weight of 254.37 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol is sourced from PubChem (CID 11994819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).