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

C25H34O6 — CID 59806042

IUPAC(1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-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)CCC[C@@H]2CC=C[C@@H](CC#CC(=O)O1)O2
InChIInChI=1S/C25H34O6/c1-4-23(26)24-15-7-14-22(29-18-28-3)17-19(2)9-5-10-20-11-6-12-21(30-20)13-8-16-25(27)31-24/h4,6-7,12,14,20-24,26H,1-2,5,9-11,13,15,17-18H2,3H3/b14-7+/t20-,21+,22-,23+,24+/m1/s1
InChIKeyCXNXNWQEPRLOGN-UIRAVDJVSA-N
MW430.54 g/mol
LogP3.62
Rot. Bonds5

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

(1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 59806042) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name(1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID59806042
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-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)CCC[C@@H]2CC=C[C@@H](CC#CC(=O)O1)O2
InChIInChI=1S/C25H34O6/c1-4-23(26)24-15-7-14-22(29-18-28-3)17-19(2)9-5-10-20-11-6-12-21(30-20)13-8-16-25(27)31-24/h4,6-7,12,14,20-24,26H,1-2,5,9-11,13,15,17-18H2,3H3/b14-7+/t20-,21+,22-,23+,24+/m1/s1
InChIKeyCXNXNWQEPRLOGN-UIRAVDJVSA-N
XLogP3.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.62
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,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of (1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 59806042) is (1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-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,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for (1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-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)CCC[C@@H]2CC=C[C@@H](CC#CC(=O)O1)O2.
What is the InChIKey of (1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is CXNXNWQEPRLOGN-UIRAVDJVSA-N. The full InChI is InChI=1S/C25H34O6/c1-4-23(26)24-15-7-14-22(29-18-28-3)17-19(2)9-5-10-20-11-6-12-21(30-20)13-8-16-25(27)31-24/h4,6-7,12,14,20-24,26H,1-2,5,9-11,13,15,17-18H2,3H3/b14-7+/t20-,21+,22-,23+,24+/m1/s1.
What are the key properties of (1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
(1R,7S,9E,11S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 430.54 g/mol, XLogP of 3.62, 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,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 59806042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).