(1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione

C20H24O6 — CID 11199190

IUPAC(1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione
SMILESCC1=C[C@@]23C(=O)[C@@H](CC(=O)[C@@H](O)[C@@]24OC(=O)O[C@@H]14)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C20H24O6/c1-8-7-19-9(2)5-11-13(18(11,3)4)10(14(19)22)6-12(21)15(23)20(19)16(8)25-17(24)26-20/h7,9-11,13,15-16,23H,5-6H2,1-4H3/t9-,10+,11-,13+,15-,16+,19-,20+/m1/s1
InChIKeySTPVHWCIGYBXTJ-KJTMDSCCSA-N
MW360.41 g/mol
LogP2.04
Rot. Bonds

About (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione

(1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione (PubChem CID 11199190) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione.

Molecular Properties

Compound Name(1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione
PubChem CID11199190
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione
SMILESCC1=C[C@@]23C(=O)[C@@H](CC(=O)[C@@H](O)[C@@]24OC(=O)O[C@@H]14)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C20H24O6/c1-8-7-19-9(2)5-11-13(18(11,3)4)10(14(19)22)6-12(21)15(23)20(19)16(8)25-17(24)26-20/h7,9-11,13,15-16,23H,5-6H2,1-4H3/t9-,10+,11-,13+,15-,16+,19-,20+/m1/s1
InChIKeySTPVHWCIGYBXTJ-KJTMDSCCSA-N
XLogP2.04
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione?
The IUPAC name of (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione (CID 11199190) is (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione.
What is the SMILES notation for (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione?
The canonical SMILES for (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione is CC1=C[C@@]23C(=O)[C@@H](CC(=O)[C@@H](O)[C@@]24OC(=O)O[C@@H]14)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione?
The InChIKey is STPVHWCIGYBXTJ-KJTMDSCCSA-N. The full InChI is InChI=1S/C20H24O6/c1-8-7-19-9(2)5-11-13(18(11,3)4)10(14(19)22)6-12(21)15(23)20(19)16(8)25-17(24)26-20/h7,9-11,13,15-16,23H,5-6H2,1-4H3/t9-,10+,11-,13+,15-,16+,19-,20+/m1/s1.
What are the key properties of (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione?
(1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione has a molecular weight of 360.41 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8S,9S,12S,13R,15R,17R)-9-hydroxy-3,14,14,17-tetramethyl-5,7-dioxapentacyclo[10.5.1.01,8.04,8.013,15]octadec-2-ene-6,10,18-trione is sourced from PubChem (CID 11199190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).