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

C20H32O4 — CID 102221266

IUPAC(1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
SMILESCC(C)C1=C2[C@H]3C[C@H]4O[C@](O)([C@H](O)[C@H]4CO)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O4/c1-11(2)12-5-6-18(3)7-8-19(4)14(16(12)18)9-15-13(10-21)17(22)20(19,23)24-15/h11,13-15,17,21-23H,5-10H2,1-4H3/t13-,14+,15+,17+,18+,19+,20+/m0/s1
InChIKeyIQCGVKTZKMKJLD-COGHNSAZSA-N
MW336.47 g/mol
LogP2.62
Rot. Bonds2

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

(1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol (PubChem CID 102221266) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-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,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
PubChem CID102221266
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol
SMILESCC(C)C1=C2[C@H]3C[C@H]4O[C@](O)([C@H](O)[C@H]4CO)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C20H32O4/c1-11(2)12-5-6-18(3)7-8-19(4)14(16(12)18)9-15-13(10-21)17(22)20(19,23)24-15/h11,13-15,17,21-23H,5-10H2,1-4H3/t13-,14+,15+,17+,18+,19+,20+/m0/s1
InChIKeyIQCGVKTZKMKJLD-COGHNSAZSA-N
XLogP2.62
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-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,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol (CID 102221266) is (1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-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,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-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,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol is CC(C)C1=C2[C@H]3C[C@H]4O[C@](O)([C@H](O)[C@H]4CO)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-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 IQCGVKTZKMKJLD-COGHNSAZSA-N. The full InChI is InChI=1S/C20H32O4/c1-11(2)12-5-6-18(3)7-8-19(4)14(16(12)18)9-15-13(10-21)17(22)20(19,23)24-15/h11,13-15,17,21-23H,5-10H2,1-4H3/t13-,14+,15+,17+,18+,19+,20+/m0/s1.
What are the key properties of (1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadec-8-ene-1,14-diol?
(1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-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 336.47 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,10R,12R,13R,14R)-13-(hydroxymethyl)-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 102221266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).