(1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol

C20H34O4 — CID 52937079

IUPAC(1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
SMILESC[C@H](CO)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](CO)C[C@@H](O)[C@H]3[C@@](C)(O)C/C=C/12
InChIInChI=1S/C20H34O4/c1-12(10-21)14-4-6-19(2)9-15-13(11-22)8-17(23)18(15)20(3,24)7-5-16(14)19/h5,12-15,17-18,21-24H,4,6-11H2,1-3H3/b16-5-/t12-,13+,14-,15-,17-,18+,19-,20+/m1/s1
InChIKeyZRHLUTXOIYNCOW-QMDVJOKOSA-N
MW338.49 g/mol
LogP2.11
Rot. Bonds3

About (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol

(1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol (PubChem CID 52937079) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol.

Molecular Properties

Compound Name(1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
PubChem CID52937079
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
SMILESC[C@H](CO)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](CO)C[C@@H](O)[C@H]3[C@@](C)(O)C/C=C/12
InChIInChI=1S/C20H34O4/c1-12(10-21)14-4-6-19(2)9-15-13(11-22)8-17(23)18(15)20(3,24)7-5-16(14)19/h5,12-15,17-18,21-24H,4,6-11H2,1-3H3/b16-5-/t12-,13+,14-,15-,17-,18+,19-,20+/m1/s1
InChIKeyZRHLUTXOIYNCOW-QMDVJOKOSA-N
XLogP2.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The IUPAC name of (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol (CID 52937079) is (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol.
What is the SMILES notation for (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The canonical SMILES for (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol is C[C@H](CO)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](CO)C[C@@H](O)[C@H]3[C@@](C)(O)C/C=C/12.
What is the InChIKey of (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The InChIKey is ZRHLUTXOIYNCOW-QMDVJOKOSA-N. The full InChI is InChI=1S/C20H34O4/c1-12(10-21)14-4-6-19(2)9-15-13(11-22)8-17(23)18(15)20(3,24)7-5-16(14)19/h5,12-15,17-18,21-24H,4,6-11H2,1-3H3/b16-5-/t12-,13+,14-,15-,17-,18+,19-,20+/m1/s1.
What are the key properties of (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
(1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol has a molecular weight of 338.49 g/mol, XLogP of 2.11, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,6R,7S,8S,10Z,12R)-4-(hydroxymethyl)-12-[(2S)-1-hydroxypropan-2-yl]-1,8-dimethyltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol is sourced from PubChem (CID 52937079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).