(1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol

C21H34O5 — CID 146683343

IUPAC(1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
SMILESCO[C@@H]1C[C@]2(C)CC[C@]3(C)[C@H](C[C@H]4O[C@]3(O)[C@H](O)[C@H]4CO)C2=C1C(C)C
InChIInChI=1S/C21H34O5/c1-11(2)16-15(25-5)9-19(3)6-7-20(4)13(17(16)19)8-14-12(10-22)18(23)21(20,24)26-14/h11-15,18,22-24H,6-10H2,1-5H3/t12-,13+,14+,15+,18+,19-,20+,21+/m0/s1
InChIKeyLNOVVADOOMBUOP-OBGSZASISA-N
MW366.50 g/mol
LogP2.24
Rot. Bonds3

About (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol

(1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol (PubChem CID 146683343) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol.

Molecular Properties

Compound Name(1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
PubChem CID146683343
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
SMILESCO[C@@H]1C[C@]2(C)CC[C@]3(C)[C@H](C[C@H]4O[C@]3(O)[C@H](O)[C@H]4CO)C2=C1C(C)C
InChIInChI=1S/C21H34O5/c1-11(2)16-15(25-5)9-19(3)6-7-20(4)13(17(16)19)8-14-12(10-22)18(23)21(20,24)26-14/h11-15,18,22-24H,6-10H2,1-5H3/t12-,13+,14+,15+,18+,19-,20+,21+/m0/s1
InChIKeyLNOVVADOOMBUOP-OBGSZASISA-N
XLogP2.24
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol?
The IUPAC name of (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol (CID 146683343) is (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol.
What is the SMILES notation for (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol?
The canonical SMILES for (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol is CO[C@@H]1C[C@]2(C)CC[C@]3(C)[C@H](C[C@H]4O[C@]3(O)[C@H](O)[C@H]4CO)C2=C1C(C)C.
What is the InChIKey of (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol?
The InChIKey is LNOVVADOOMBUOP-OBGSZASISA-N. The full InChI is InChI=1S/C21H34O5/c1-11(2)16-15(25-5)9-19(3)6-7-20(4)13(17(16)19)8-14-12(10-22)18(23)21(20,24)26-14/h11-15,18,22-24H,6-10H2,1-5H3/t12-,13+,14+,15+,18+,19-,20+,21+/m0/s1.
What are the key properties of (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol?
(1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol has a molecular weight of 366.50 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,10R,12R,13R,14R)-13-(hydroxymethyl)-7-methoxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol is sourced from PubChem (CID 146683343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).