[(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate

C24H30O8 — CID 70674151

IUPAC[(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate
SMILESC=C(C)[C@@]12OC3(C)O[C@@H]1[C@@H]1C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O
InChIInChI=1S/C24H30O8/c1-11(2)23-19(29-14(5)26)13(4)24-16(20(23)30-21(6,31-23)32-24)8-15(10-25)9-22(28)17(24)7-12(3)18(22)27/h7-8,13,16-17,19-20,25,28H,1,9-10H2,2-6H3/t13-,16+,17-,19-,20-,21?,22-,23+,24-/m1/s1
InChIKeyPXFYLWZOFVKKBG-AOXXXCAZSA-N
MW446.50 g/mol
LogP1.56
Rot. Bonds3

About [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate

[(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate (PubChem CID 70674151) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate
PubChem CID70674151
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name[(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate
SMILESC=C(C)[C@@]12OC3(C)O[C@@H]1[C@@H]1C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O
InChIInChI=1S/C24H30O8/c1-11(2)23-19(29-14(5)26)13(4)24-16(20(23)30-21(6,31-23)32-24)8-15(10-25)9-22(28)17(24)7-12(3)18(22)27/h7-8,13,16-17,19-20,25,28H,1,9-10H2,2-6H3/t13-,16+,17-,19-,20-,21?,22-,23+,24-/m1/s1
InChIKeyPXFYLWZOFVKKBG-AOXXXCAZSA-N
XLogP1.56
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate?
The IUPAC name of [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate (CID 70674151) is [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate.
What is the SMILES notation for [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate?
The canonical SMILES for [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate is C=C(C)[C@@]12OC3(C)O[C@@H]1[C@@H]1C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O.
What is the InChIKey of [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate?
The InChIKey is PXFYLWZOFVKKBG-AOXXXCAZSA-N. The full InChI is InChI=1S/C24H30O8/c1-11(2)23-19(29-14(5)26)13(4)24-16(20(23)30-21(6,31-23)32-24)8-15(10-25)9-22(28)17(24)7-12(3)18(22)27/h7-8,13,16-17,19-20,25,28H,1,9-10H2,2-6H3/t13-,16+,17-,19-,20-,21?,22-,23+,24-/m1/s1.
What are the key properties of [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate?
[(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate has a molecular weight of 446.50 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,10S,11R,15S,16R,17R)-6-hydroxy-8-(hydroxymethyl)-4,13,17-trimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-16-yl] acetate is sourced from PubChem (CID 70674151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).