(1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol

C20H30O4 — CID 170989547

IUPAC(1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-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)C=C1
InChIInChI=1S/C20H30O4/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/h5-6,11,13-15,17,21-23H,7-10H2,1-4H3/t13-,14+,15+,17+,18+,19+,20+/m0/s1
InChIKeyXDTZGMNHQDYUSW-COGHNSAZSA-N
MW334.46 g/mol
LogP2.39
Rot. Bonds2

About (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol

(1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol (PubChem CID 170989547) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol.

Molecular Properties

Compound Name(1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol
PubChem CID170989547
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-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)C=C1
InChIInChI=1S/C20H30O4/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/h5-6,11,13-15,17,21-23H,7-10H2,1-4H3/t13-,14+,15+,17+,18+,19+,20+/m0/s1
InChIKeyXDTZGMNHQDYUSW-COGHNSAZSA-N
XLogP2.39
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol?
The IUPAC name of (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol (CID 170989547) is (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol.
What is the SMILES notation for (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol?
The canonical SMILES for (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-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)C=C1.
What is the InChIKey of (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol?
The InChIKey is XDTZGMNHQDYUSW-COGHNSAZSA-N. The full InChI is InChI=1S/C20H30O4/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/h5-6,11,13-15,17,21-23H,7-10H2,1-4H3/t13-,14+,15+,17+,18+,19+,20+/m0/s1.
What are the key properties of (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol?
(1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol has a molecular weight of 334.46 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,10R,12R,13R,14R)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8-diene-1,14-diol is sourced from PubChem (CID 170989547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).