(3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol

C20H32O4 — CID 22832652

IUPAC(3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol
SMILESC=C(C(O)/C=C/C(C)(O)CO)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O4/c1-11-5-6-14-17(11)18-13(9-16(23)20(14,18)4)12(2)15(22)7-8-19(3,24)10-21/h7-8,11,13-18,21-24H,2,5-6,9-10H2,1,3-4H3/b8-7+/t11-,13+,14+,15?,16-,17-,18+,19?,20+/m1/s1
InChIKeyUKLXBKNTSRRSJH-NBPNWECOSA-N
MW336.47 g/mol
LogP1.88
Rot. Bonds5

About (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol

(3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol (PubChem CID 22832652) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol.

Molecular Properties

Compound Name(3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol
PubChem CID22832652
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol
SMILESC=C(C(O)/C=C/C(C)(O)CO)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12
InChIInChI=1S/C20H32O4/c1-11-5-6-14-17(11)18-13(9-16(23)20(14,18)4)12(2)15(22)7-8-19(3,24)10-21/h7-8,11,13-18,21-24H,2,5-6,9-10H2,1,3-4H3/b8-7+/t11-,13+,14+,15?,16-,17-,18+,19?,20+/m1/s1
InChIKeyUKLXBKNTSRRSJH-NBPNWECOSA-N
XLogP1.88
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol?
The IUPAC name of (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol (CID 22832652) is (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol.
What is the SMILES notation for (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol?
The canonical SMILES for (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol is C=C(C(O)/C=C/C(C)(O)CO)[C@@H]1C[C@@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12.
What is the InChIKey of (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol?
The InChIKey is UKLXBKNTSRRSJH-NBPNWECOSA-N. The full InChI is InChI=1S/C20H32O4/c1-11-5-6-14-17(11)18-13(9-16(23)20(14,18)4)12(2)15(22)7-8-19(3,24)10-21/h7-8,11,13-18,21-24H,2,5-6,9-10H2,1,3-4H3/b8-7+/t11-,13+,14+,15?,16-,17-,18+,19?,20+/m1/s1.
What are the key properties of (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol?
(3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol has a molecular weight of 336.47 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(1R,2R,3R,5R,6R,7S,10R)-5-hydroxy-6,10-dimethyl-3-tricyclo[5.3.0.02,6]decanyl]-2-methylhepta-3,6-diene-1,2,5-triol is sourced from PubChem (CID 22832652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).