(1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol

C21H34O5 — CID 14805937

IUPAC(1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol
SMILESCOC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O)C3=C([C@H](C)CO)C[C@@H]4O[C@]12C[C@]34C
InChIInChI=1S/C21H34O5/c1-11(8-22)14-7-16-20(3)10-21(26-16)13(9-25-4)5-6-15(21)12(2)18(23)19(24)17(14)20/h11-13,15-16,18-19,22-24H,5-10H2,1-4H3/t11-,12-,13-,15+,16+,18-,19-,20+,21-/m1/s1
InChIKeyOFKHXVREQYIRJP-GXYDYFPESA-N
MW366.50 g/mol
LogP1.89
Rot. Bonds4

About (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol

(1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol (PubChem CID 14805937) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol.

Molecular Properties

Compound Name(1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol
PubChem CID14805937
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol
SMILESCOC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O)C3=C([C@H](C)CO)C[C@@H]4O[C@]12C[C@]34C
InChIInChI=1S/C21H34O5/c1-11(8-22)14-7-16-20(3)10-21(26-16)13(9-25-4)5-6-15(21)12(2)18(23)19(24)17(14)20/h11-13,15-16,18-19,22-24H,5-10H2,1-4H3/t11-,12-,13-,15+,16+,18-,19-,20+,21-/m1/s1
InChIKeyOFKHXVREQYIRJP-GXYDYFPESA-N
XLogP1.89
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol?
The IUPAC name of (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol (CID 14805937) is (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol.
What is the SMILES notation for (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol?
The canonical SMILES for (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol is COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O)C3=C([C@H](C)CO)C[C@@H]4O[C@]12C[C@]34C.
What is the InChIKey of (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol?
The InChIKey is OFKHXVREQYIRJP-GXYDYFPESA-N. The full InChI is InChI=1S/C21H34O5/c1-11(8-22)14-7-16-20(3)10-21(26-16)13(9-25-4)5-6-15(21)12(2)18(23)19(24)17(14)20/h11-13,15-16,18-19,22-24H,5-10H2,1-4H3/t11-,12-,13-,15+,16+,18-,19-,20+,21-/m1/s1.
What are the key properties of (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol?
(1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol has a molecular weight of 366.50 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,7R,8R,12S,13R)-10-[(2S)-1-hydroxypropan-2-yl]-2-(methoxymethyl)-6,13-dimethyl-15-oxatetracyclo[10.2.1.01,5.09,13]pentadec-9-ene-7,8-diol is sourced from PubChem (CID 14805937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).