(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C33H48O6 — CID 59027032

IUPAC(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OCOC)C/C=C/[C@@H](C)C1)O2
InChIInChI=1S/C33H48O6/c1-24-9-6-13-32(31(37-23-35-5)16-15-29-21-25(2)17-18-36-29)39-33(34)14-8-11-28-10-7-12-30(38-28)22-27(4)20-26(3)19-24/h6-10,14-17,24,27-32H,3,11-13,18-23H2,1-2,4-5H3/b9-6+,14-8-,16-15+/t24-,27+,28+,29-,30+,31+,32+/m1/s1
InChIKeyXLUIYELMKKBXPL-MVPUZMJBSA-N
MW540.74 g/mol
LogP6.80
Rot. Bonds6

About (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 59027032) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID59027032
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OCOC)C/C=C/[C@@H](C)C1)O2
InChIInChI=1S/C33H48O6/c1-24-9-6-13-32(31(37-23-35-5)16-15-29-21-25(2)17-18-36-29)39-33(34)14-8-11-28-10-7-12-30(38-28)22-27(4)20-26(3)19-24/h6-10,14-17,24,27-32H,3,11-13,18-23H2,1-2,4-5H3/b9-6+,14-8-,16-15+/t24-,27+,28+,29-,30+,31+,32+/m1/s1
InChIKeyXLUIYELMKKBXPL-MVPUZMJBSA-N
XLogP6.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 56.80
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 59027032) is (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C\C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OCOC)C/C=C/[C@@H](C)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is XLUIYELMKKBXPL-MVPUZMJBSA-N. The full InChI is InChI=1S/C33H48O6/c1-24-9-6-13-32(31(37-23-35-5)16-15-29-21-25(2)17-18-36-29)39-33(34)14-8-11-28-10-7-12-30(38-28)22-27(4)20-26(3)19-24/h6-10,14-17,24,27-32H,3,11-13,18-23H2,1-2,4-5H3/b9-6+,14-8-,16-15+/t24-,27+,28+,29-,30+,31+,32+/m1/s1.
What are the key properties of (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 540.74 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,11S,15S,17R)-7-[(E,1S)-1-(methoxymethoxy)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 59027032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).