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

C32H46O6 — CID 11954596

IUPAC(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-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=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O[C@H]([C@@H](O)/C=C/C3CCCCC3)C/C=C/[C@@H](OCOC)C1)O2
InChIInChI=1S/C32H46O6/c1-24-20-25(2)22-29-15-7-12-27(37-29)13-9-17-32(34)38-31(16-8-14-28(21-24)36-23-35-3)30(33)19-18-26-10-5-4-6-11-26/h7-8,12,14,18-19,25-31,33H,1,4-6,10-11,13,15-16,20-23H2,2-3H3/b14-8+,19-18+/t25-,27-,28+,29-,30-,31-/m0/s1
InChIKeyZUVUZONGVTWRRU-RTPZFQCZSA-N
MW526.71 g/mol
LogP5.81
Rot. Bonds6

About (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-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-[(E,1S)-3-cyclohexyl-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 11954596) has the molecular formula C32H46O6 and a molecular weight of 526.71 g/mol. Its IUPAC name is (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-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-[(E,1S)-3-cyclohexyl-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 CID11954596
Molecular FormulaC32H46O6
Molecular Weight526.71 g/mol
Exact Mass526.33
IUPAC Name(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-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=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O[C@H]([C@@H](O)/C=C/C3CCCCC3)C/C=C/[C@@H](OCOC)C1)O2
InChIInChI=1S/C32H46O6/c1-24-20-25(2)22-29-15-7-12-27(37-29)13-9-17-32(34)38-31(16-8-14-28(21-24)36-23-35-3)30(33)19-18-26-10-5-4-6-11-26/h7-8,12,14,18-19,25-31,33H,1,4-6,10-11,13,15-16,20-23H2,2-3H3/b14-8+,19-18+/t25-,27-,28+,29-,30-,31-/m0/s1
InChIKeyZUVUZONGVTWRRU-RTPZFQCZSA-N
XLogP5.81
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.71
LogP ≤ 55.81
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'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-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-[(E,1S)-3-cyclohexyl-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 11954596) is (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-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-[(E,1S)-3-cyclohexyl-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-[(E,1S)-3-cyclohexyl-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=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O[C@H]([C@@H](O)/C=C/C3CCCCC3)C/C=C/[C@@H](OCOC)C1)O2.
What is the InChIKey of (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-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 ZUVUZONGVTWRRU-RTPZFQCZSA-N. The full InChI is InChI=1S/C32H46O6/c1-24-20-25(2)22-29-15-7-12-27(37-29)13-9-17-32(34)38-31(16-8-14-28(21-24)36-23-35-3)30(33)19-18-26-10-5-4-6-11-26/h7-8,12,14,18-19,25-31,33H,1,4-6,10-11,13,15-16,20-23H2,2-3H3/b14-8+,19-18+/t25-,27-,28+,29-,30-,31-/m0/s1.
What are the key properties of (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-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-[(E,1S)-3-cyclohexyl-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 526.71 g/mol, XLogP of 5.81, 6 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-[(E,1S)-3-cyclohexyl-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 11954596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).