(1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

C31H38O6 — CID 46848258

IUPAC(1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC=C1C[C@@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@H](COCc3ccc(OC)cc3)C/C(C)=C/[C@H](C1)O2
InChIInChI=1S/C31H38O6/c1-22-7-5-10-31(33)37-30(21-35-20-25-11-13-27(34-4)14-12-25)19-24(3)18-29-17-23(2)16-28(36-29)9-6-8-26(32)15-22/h5-8,10-14,18,28-30H,2,9,15-17,19-21H2,1,3-4H3/b8-6+,10-5+,22-7-,24-18+/t28-,29-,30-/m0/s1
InChIKeyLQTLHBCDSSMMQL-BVBBDCQMSA-N
MW506.64 g/mol
LogP5.99
Rot. Bonds5

About (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione

(1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (PubChem CID 46848258) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.

Molecular Properties

Compound Name(1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
PubChem CID46848258
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name(1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
SMILESC=C1C[C@@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@H](COCc3ccc(OC)cc3)C/C(C)=C/[C@H](C1)O2
InChIInChI=1S/C31H38O6/c1-22-7-5-10-31(33)37-30(21-35-20-25-11-13-27(34-4)14-12-25)19-24(3)18-29-17-23(2)16-28(36-29)9-6-8-26(32)15-22/h5-8,10-14,18,28-30H,2,9,15-17,19-21H2,1,3-4H3/b8-6+,10-5+,22-7-,24-18+/t28-,29-,30-/m0/s1
InChIKeyLQTLHBCDSSMMQL-BVBBDCQMSA-N
XLogP5.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione with MolForge

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Related Compounds

(2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide
CID 11342940
(1S,2E,5S,8E,10Z,14E,17R)-5-(hydroxymethyl)-3,11-dimethyl-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione
CID 46848879
N-[(3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl)-hydroxymethyl]hexa-2,4-dienamide
CID 72773480
(2E,4Z)-N-[(R)-[(1R,2E,5R,8E,10Z,14E,17R)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hexa-2,4-dienamide
CID 11488813
2-trimethylsilylethyl N-[(R)-[(1R,2E,5S,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-[(4-methoxyphenyl)methoxy]methyl]-N-[(2Z,4E)-hexa-2,4-dienoyl]carbamate
CID 101200692
(2R)-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-[(4-methoxyphenyl)methoxymethyl]-2,3-dihydropyran-6-one
CID 139249873
2-[(1E,3E)-6-[(4-methoxyphenyl)methoxy]-3-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one
CID 134832150
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
methyl (2R,4E,6R)-4-(2-methoxy-2-oxoethylidene)-6-[(4-methoxyphenyl)methoxymethyl]oxane-2-carboxylate
CID 10737487
(2R)-2-[(4-ethylphenoxy)methyl]-2,3-dihydropyran-6-one
CID 162666054

Frequently Asked Questions

What is the IUPAC name of (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The IUPAC name of (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione (CID 46848258) is (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione.
What is the SMILES notation for (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The canonical SMILES for (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is C=C1C[C@@H]2C/C=C/C(=O)C/C(C)=C\C=C\C(=O)O[C@H](COCc3ccc(OC)cc3)C/C(C)=C/[C@H](C1)O2.
What is the InChIKey of (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
The InChIKey is LQTLHBCDSSMMQL-BVBBDCQMSA-N. The full InChI is InChI=1S/C31H38O6/c1-22-7-5-10-31(33)37-30(21-35-20-25-11-13-27(34-4)14-12-25)19-24(3)18-29-17-23(2)16-28(36-29)9-6-8-26(32)15-22/h5-8,10-14,18,28-30H,2,9,15-17,19-21H2,1,3-4H3/b8-6+,10-5+,22-7-,24-18+/t28-,29-,30-/m0/s1.
What are the key properties of (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione?
(1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione has a molecular weight of 506.64 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,5S,8E,10Z,14E,17S)-5-[(4-methoxyphenyl)methoxymethyl]-3,11-dimethyl-19-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraene-7,13-dione is sourced from PubChem (CID 46848258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).