(1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one

C19H16O4 — CID 139584166

IUPAC(1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
SMILESC[C@@H]1CC(=O)c2c(ccc3c2[C@H]2O[C@@H](O3)c3c(O)cccc32)C1
InChIInChI=1S/C19H16O4/c1-9-7-10-5-6-14-17(15(10)13(21)8-9)18-11-3-2-4-12(20)16(11)19(22-14)23-18/h2-6,9,18-20H,7-8H2,1H3/t9-,18-,19+/m0/s1
InChIKeyJDIGWJJUCUWSNM-VILSBMQHSA-N
MW308.33 g/mol
LogP3.67
Rot. Bonds

About (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one

(1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one (PubChem CID 139584166) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one.

Molecular Properties

Compound Name(1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
PubChem CID139584166
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one
SMILESC[C@@H]1CC(=O)c2c(ccc3c2[C@H]2O[C@@H](O3)c3c(O)cccc32)C1
InChIInChI=1S/C19H16O4/c1-9-7-10-5-6-14-17(15(10)13(21)8-9)18-11-3-2-4-12(20)16(11)19(22-14)23-18/h2-6,9,18-20H,7-8H2,1H3/t9-,18-,19+/m0/s1
InChIKeyJDIGWJJUCUWSNM-VILSBMQHSA-N
XLogP3.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one?
The IUPAC name of (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one (CID 139584166) is (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one.
What is the SMILES notation for (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one?
The canonical SMILES for (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one is C[C@@H]1CC(=O)c2c(ccc3c2[C@H]2O[C@@H](O3)c3c(O)cccc32)C1.
What is the InChIKey of (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one?
The InChIKey is JDIGWJJUCUWSNM-VILSBMQHSA-N. The full InChI is InChI=1S/C19H16O4/c1-9-7-10-5-6-14-17(15(10)13(21)8-9)18-11-3-2-4-12(20)16(11)19(22-14)23-18/h2-6,9,18-20H,7-8H2,1H3/t9-,18-,19+/m0/s1.
What are the key properties of (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one?
(1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one has a molecular weight of 308.33 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,13S)-15-hydroxy-6-methyl-12,20-dioxapentacyclo[11.6.1.02,11.03,8.014,19]icosa-2(11),3(8),9,14(19),15,17-hexaen-4-one is sourced from PubChem (CID 139584166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).