(1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol

C15H22O3 — CID 102052502

IUPAC(1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol
SMILESC=C1[C@@H](O)[C@@H]2C(=CC[C@H]3[C@@H]2[C@@H](O)C[C@@H]3C)[C@@]1(C)O
InChIInChI=1S/C15H22O3/c1-7-6-11(16)12-9(7)4-5-10-13(12)14(17)8(2)15(10,3)18/h5,7,9,11-14,16-18H,2,4,6H2,1,3H3/t7-,9+,11-,12+,13+,14+,15-/m0/s1
InChIKeyPYQVJGJRCRIBAC-SGNKJEPPSA-N
MW250.34 g/mol
LogP1.25
Rot. Bonds

About (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol

(1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol (PubChem CID 102052502) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol.

Molecular Properties

Compound Name(1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol
PubChem CID102052502
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol
SMILESC=C1[C@@H](O)[C@@H]2C(=CC[C@H]3[C@@H]2[C@@H](O)C[C@@H]3C)[C@@]1(C)O
InChIInChI=1S/C15H22O3/c1-7-6-11(16)12-9(7)4-5-10-13(12)14(17)8(2)15(10,3)18/h5,7,9,11-14,16-18H,2,4,6H2,1,3H3/t7-,9+,11-,12+,13+,14+,15-/m0/s1
InChIKeyPYQVJGJRCRIBAC-SGNKJEPPSA-N
XLogP1.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol?
The IUPAC name of (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol (CID 102052502) is (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol.
What is the SMILES notation for (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol?
The canonical SMILES for (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol is C=C1[C@@H](O)[C@@H]2C(=CC[C@H]3[C@@H]2[C@@H](O)C[C@@H]3C)[C@@]1(C)O.
What is the InChIKey of (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol?
The InChIKey is PYQVJGJRCRIBAC-SGNKJEPPSA-N. The full InChI is InChI=1S/C15H22O3/c1-7-6-11(16)12-9(7)4-5-10-13(12)14(17)8(2)15(10,3)18/h5,7,9,11-14,16-18H,2,4,6H2,1,3H3/t7-,9+,11-,12+,13+,14+,15-/m0/s1.
What are the key properties of (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol?
(1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol has a molecular weight of 250.34 g/mol, XLogP of 1.25, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5aR,6S,8S,8aS,8bS)-3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol is sourced from PubChem (CID 102052502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).