(1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol

C20H33NO3 — CID 172942953

IUPAC(1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC/C(=N\O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H33NO3/c1-6-18(4)11-15(22)19(5)12(2)7-9-20(13(3)17(18)23)10-8-14(21-24)16(19)20/h6,12-13,15-17,22-24H,1,7-11H2,2-5H3/b21-14+/t12-,13+,15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyADNDDRSWGWYLNU-QRJGGERCSA-N
MW335.49 g/mol
LogP3.60
Rot. Bonds1

About (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol

(1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol (PubChem CID 172942953) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol.

Molecular Properties

Compound Name(1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol
PubChem CID172942953
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name(1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC/C(=N\O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C20H33NO3/c1-6-18(4)11-15(22)19(5)12(2)7-9-20(13(3)17(18)23)10-8-14(21-24)16(19)20/h6,12-13,15-17,22-24H,1,7-11H2,2-5H3/b21-14+/t12-,13+,15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyADNDDRSWGWYLNU-QRJGGERCSA-N
XLogP3.60
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol?
The IUPAC name of (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol (CID 172942953) is (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol.
What is the SMILES notation for (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol?
The canonical SMILES for (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol is C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC/C(=N\O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol?
The InChIKey is ADNDDRSWGWYLNU-QRJGGERCSA-N. The full InChI is InChI=1S/C20H33NO3/c1-6-18(4)11-15(22)19(5)12(2)7-9-20(13(3)17(18)23)10-8-14(21-24)16(19)20/h6,12-13,15-17,22-24H,1,7-11H2,2-5H3/b21-14+/t12-,13+,15-,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol?
(1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol has a molecular weight of 335.49 g/mol, XLogP of 3.60, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6R,7R,8R,9E,14R)-4-ethenyl-9-hydroxyimino-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-3,6-diol is sourced from PubChem (CID 172942953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).