(1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione

C30H40O6 — CID 11167883

IUPAC(1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
SMILESC=C1CC(=O)CC2C[C@H](OC(=O)/C=C\C[C@@H]3C=CC[C@@H](C[C@@H](C)C1)O3)[C@H](/C=C/C1CC(C)=CCO1)O2
InChIInChI=1S/C30H40O6/c1-20-12-13-33-25(16-20)10-11-28-29-19-27(35-28)18-23(31)15-21(2)14-22(3)17-26-8-4-6-24(34-26)7-5-9-30(32)36-29/h4-6,9-12,22,24-29H,2,7-8,13-19H2,1,3H3/b9-5-,11-10+/t22-,24-,25?,26-,27?,28-,29-/m0/s1
InChIKeyDTELCWQVSHCQEY-IRHZOTJVSA-N
MW496.64 g/mol
LogP5.34
Rot. Bonds2

About (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione

(1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione (PubChem CID 11167883) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione.

Molecular Properties

Compound Name(1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
PubChem CID11167883
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name(1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
SMILESC=C1CC(=O)CC2C[C@H](OC(=O)/C=C\C[C@@H]3C=CC[C@@H](C[C@@H](C)C1)O3)[C@H](/C=C/C1CC(C)=CCO1)O2
InChIInChI=1S/C30H40O6/c1-20-12-13-33-25(16-20)10-11-28-29-19-27(35-28)18-23(31)15-21(2)14-22(3)17-26-8-4-6-24(34-26)7-5-9-30(32)36-29/h4-6,9-12,22,24-29H,2,7-8,13-19H2,1,3H3/b9-5-,11-10+/t22-,24-,25?,26-,27?,28-,29-/m0/s1
InChIKeyDTELCWQVSHCQEY-IRHZOTJVSA-N
XLogP5.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione?
The IUPAC name of (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione (CID 11167883) is (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione.
What is the SMILES notation for (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione?
The canonical SMILES for (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione is C=C1CC(=O)CC2C[C@H](OC(=O)/C=C\C[C@@H]3C=CC[C@@H](C[C@@H](C)C1)O3)[C@H](/C=C/C1CC(C)=CCO1)O2.
What is the InChIKey of (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione?
The InChIKey is DTELCWQVSHCQEY-IRHZOTJVSA-N. The full InChI is InChI=1S/C30H40O6/c1-20-12-13-33-25(16-20)10-11-28-29-19-27(35-28)18-23(31)15-21(2)14-22(3)17-26-8-4-6-24(34-26)7-5-9-30(32)36-29/h4-6,9-12,22,24-29H,2,7-8,13-19H2,1,3H3/b9-5-,11-10+/t22-,24-,25?,26-,27?,28-,29-/m0/s1.
What are the key properties of (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione?
(1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione has a molecular weight of 496.64 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,8S,16S,18R)-16-methyl-8-[(E)-2-(4-methyl-3,6-dihydro-2H-pyran-2-yl)ethenyl]-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione is sourced from PubChem (CID 11167883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).