(1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione

C20H24O6 — CID 10689865

IUPAC(1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione
SMILESC=C(C)[C@H]1C(=O)[C@H]2O[C@@]2(C)C(=O)[C@@H](O)[C@H](C(=C)C)CCC2=C[C@H]1OC2=O
InChIInChI=1S/C20H24O6/c1-9(2)12-7-6-11-8-13(25-19(11)24)14(10(3)4)16(22)18-20(5,26-18)17(23)15(12)21/h8,12-15,18,21H,1,3,6-7H2,2,4-5H3/t12-,13+,14+,15-,18+,20-/m0/s1
InChIKeyWOMRTJSIYKFGTI-GQVLZEMHSA-N
MW360.41 g/mol
LogP1.67
Rot. Bonds2

About (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione

(1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione (PubChem CID 10689865) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione.

Molecular Properties

Compound Name(1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione
PubChem CID10689865
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione
SMILESC=C(C)[C@H]1C(=O)[C@H]2O[C@@]2(C)C(=O)[C@@H](O)[C@H](C(=C)C)CCC2=C[C@H]1OC2=O
InChIInChI=1S/C20H24O6/c1-9(2)12-7-6-11-8-13(25-19(11)24)14(10(3)4)16(22)18-20(5,26-18)17(23)15(12)21/h8,12-15,18,21H,1,3,6-7H2,2,4-5H3/t12-,13+,14+,15-,18+,20-/m0/s1
InChIKeyWOMRTJSIYKFGTI-GQVLZEMHSA-N
XLogP1.67
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione?
The IUPAC name of (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione (CID 10689865) is (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione.
What is the SMILES notation for (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione?
The canonical SMILES for (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione is C=C(C)[C@H]1C(=O)[C@H]2O[C@@]2(C)C(=O)[C@@H](O)[C@H](C(=C)C)CCC2=C[C@H]1OC2=O.
What is the InChIKey of (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione?
The InChIKey is WOMRTJSIYKFGTI-GQVLZEMHSA-N. The full InChI is InChI=1S/C20H24O6/c1-9(2)12-7-6-11-8-13(25-19(11)24)14(10(3)4)16(22)18-20(5,26-18)17(23)15(12)21/h8,12-15,18,21H,1,3,6-7H2,2,4-5H3/t12-,13+,14+,15-,18+,20-/m0/s1.
What are the key properties of (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione?
(1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione has a molecular weight of 360.41 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6R,8S,9S)-8-hydroxy-6-methyl-2,9-bis(prop-1-en-2-yl)-5,14-dioxatricyclo[10.2.1.04,6]pentadec-12(15)-ene-3,7,13-trione is sourced from PubChem (CID 10689865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).