(1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one

C19H22O3 — CID 118200186

IUPAC(1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one
SMILESO=C1CCC2[C@@H]3CCCC[C@@]24c2c(ccc(CO)c2OC14)C3
InChIInChI=1S/C19H22O3/c20-10-13-5-4-12-9-11-3-1-2-8-19-14(11)6-7-15(21)18(19)22-17(13)16(12)19/h4-5,11,14,18,20H,1-3,6-10H2/t11-,14?,18?,19+/m1/s1
InChIKeyBIMSQRQCFKHTJJ-OICKJNBBSA-N
MW298.38 g/mol
LogP2.90
Rot. Bonds1

About (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one

(1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one (PubChem CID 118200186) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one.

Molecular Properties

Compound Name(1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one
PubChem CID118200186
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one
SMILESO=C1CCC2[C@@H]3CCCC[C@@]24c2c(ccc(CO)c2OC14)C3
InChIInChI=1S/C19H22O3/c20-10-13-5-4-12-9-11-3-1-2-8-19-14(11)6-7-15(21)18(19)22-17(13)16(12)19/h4-5,11,14,18,20H,1-3,6-10H2/t11-,14?,18?,19+/m1/s1
InChIKeyBIMSQRQCFKHTJJ-OICKJNBBSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one?
The IUPAC name of (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one (CID 118200186) is (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one.
What is the SMILES notation for (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one?
The canonical SMILES for (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one is O=C1CCC2[C@@H]3CCCC[C@@]24c2c(ccc(CO)c2OC14)C3.
What is the InChIKey of (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one?
The InChIKey is BIMSQRQCFKHTJJ-OICKJNBBSA-N. The full InChI is InChI=1S/C19H22O3/c20-10-13-5-4-12-9-11-3-1-2-8-19-14(11)6-7-15(21)18(19)22-17(13)16(12)19/h4-5,11,14,18,20H,1-3,6-10H2/t11-,14?,18?,19+/m1/s1.
What are the key properties of (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one?
(1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one has a molecular weight of 298.38 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R)-9-(hydroxymethyl)-7-oxapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-one is sourced from PubChem (CID 118200186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).