(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

C26H36O6 — CID 11954551

IUPAC(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C[C@H](O)[C@@H]1C/C=C/[C@@H](OCOC)CC(=C)C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O1)O2
InChIInChI=1S/C26H36O6/c1-5-24(27)25-13-7-11-22(30-18-29-4)16-19(2)15-20(3)17-23-12-6-9-21(31-23)10-8-14-26(28)32-25/h5-7,9,11,20-25,27H,1-2,10,12-13,15-18H2,3-4H3/b11-7+/t20-,21-,22+,23-,24-,25-/m0/s1
InChIKeyBRKYVKLMAKTMSY-SAKDTNPVSA-N
MW444.57 g/mol
LogP3.86
Rot. Bonds5

About (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 11954551) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID11954551
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C[C@H](O)[C@@H]1C/C=C/[C@@H](OCOC)CC(=C)C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O1)O2
InChIInChI=1S/C26H36O6/c1-5-24(27)25-13-7-11-22(30-18-29-4)16-19(2)15-20(3)17-23-12-6-9-21(31-23)10-8-14-26(28)32-25/h5-7,9,11,20-25,27H,1-2,10,12-13,15-18H2,3-4H3/b11-7+/t20-,21-,22+,23-,24-,25-/m0/s1
InChIKeyBRKYVKLMAKTMSY-SAKDTNPVSA-N
XLogP3.86
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 11954551) is (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.
What is the SMILES notation for (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C[C@H](O)[C@@H]1C/C=C/[C@@H](OCOC)CC(=C)C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O1)O2.
What is the InChIKey of (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is BRKYVKLMAKTMSY-SAKDTNPVSA-N. The full InChI is InChI=1S/C26H36O6/c1-5-24(27)25-13-7-11-22(30-18-29-4)16-19(2)15-20(3)17-23-12-6-9-21(31-23)10-8-14-26(28)32-25/h5-7,9,11,20-25,27H,1-2,10,12-13,15-18H2,3-4H3/b11-7+/t20-,21-,22+,23-,24-,25-/m0/s1.
What are the key properties of (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 444.57 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 11954551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).