(1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one

C27H32O6 — CID 11775334

IUPAC(1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
SMILESC=CC[C@H]1C[C@H]2C[C@H](OCc3ccccc3)C[C@H](Cc3cccc(OCOC)c3C(=O)O1)O2
InChIInChI=1S/C27H32O6/c1-3-8-21-14-24-16-22(30-17-19-9-5-4-6-10-19)15-23(32-24)13-20-11-7-12-25(31-18-29-2)26(20)27(28)33-21/h3-7,9-12,21-24H,1,8,13-18H2,2H3/t21-,22+,23-,24-/m0/s1
InChIKeyLJMUWIRAJWQJMU-KIHHCIJBSA-N
MW452.55 g/mol
LogP4.85
Rot. Bonds8

About (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one

(1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one (PubChem CID 11775334) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one.

Molecular Properties

Compound Name(1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
PubChem CID11775334
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name(1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
SMILESC=CC[C@H]1C[C@H]2C[C@H](OCc3ccccc3)C[C@H](Cc3cccc(OCOC)c3C(=O)O1)O2
InChIInChI=1S/C27H32O6/c1-3-8-21-14-24-16-22(30-17-19-9-5-4-6-10-19)15-23(32-24)13-20-11-7-12-25(31-18-29-2)26(20)27(28)33-21/h3-7,9-12,21-24H,1,8,13-18H2,2H3/t21-,22+,23-,24-/m0/s1
InChIKeyLJMUWIRAJWQJMU-KIHHCIJBSA-N
XLogP4.85
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 11771519
(2S,4S)-4-phenylmethoxy-2-prop-2-enyloxolane
CID 134931553
(4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione
CID 11771864
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one
CID 122388225
(1R,3R,5R,6S)-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-ol
CID 122403458
(3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one
CID 102070373
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
(2R,3S,5R,6S)-3-methoxy-2-(methoxymethyl)-5-phenylmethoxy-6-prop-2-enyloxane
CID 11771197
methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate
CID 10513746
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522

Frequently Asked Questions

What is the IUPAC name of (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
The IUPAC name of (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one (CID 11775334) is (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one.
What is the SMILES notation for (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
The canonical SMILES for (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one is C=CC[C@H]1C[C@H]2C[C@H](OCc3ccccc3)C[C@H](Cc3cccc(OCOC)c3C(=O)O1)O2.
What is the InChIKey of (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
The InChIKey is LJMUWIRAJWQJMU-KIHHCIJBSA-N. The full InChI is InChI=1S/C27H32O6/c1-3-8-21-14-24-16-22(30-17-19-9-5-4-6-10-19)15-23(32-24)13-20-11-7-12-25(31-18-29-2)26(20)27(28)33-21/h3-7,9-12,21-24H,1,8,13-18H2,2H3/t21-,22+,23-,24-/m0/s1.
What are the key properties of (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
(1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one has a molecular weight of 452.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one is sourced from PubChem (CID 11775334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).