(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

C26H36O5 — CID 89313909

IUPAC(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC/C=C/C[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)C#CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C26H36O5/c1-19-10-6-5-7-14-23(24-18-28-26(3,4)31-24)30-25(27)15-9-12-21-11-8-13-22(29-21)17-20(2)16-19/h5,7-8,11,20-24H,1,6,10,12-14,16-18H2,2-4H3/b7-5+/t20-,21-,22-,23-,24-/m0/s1
InChIKeyMTEDMARGAZPRHM-JBARZCRUSA-N
MW428.57 g/mol
LogP4.87
Rot. Bonds1

About (1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 89313909) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-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,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID89313909
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1CC/C=C/C[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)C#CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C26H36O5/c1-19-10-6-5-7-14-23(24-18-28-26(3,4)31-24)30-25(27)15-9-12-21-11-8-13-22(29-21)17-20(2)16-19/h5,7-8,11,20-24H,1,6,10,12-14,16-18H2,2-4H3/b7-5+/t20-,21-,22-,23-,24-/m0/s1
InChIKeyMTEDMARGAZPRHM-JBARZCRUSA-N
XLogP4.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-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,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 89313909) is (1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-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,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-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,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1CC/C=C/C[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)C#CC[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.
What is the InChIKey of (1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is MTEDMARGAZPRHM-JBARZCRUSA-N. The full InChI is InChI=1S/C26H36O5/c1-19-10-6-5-7-14-23(24-18-28-26(3,4)31-24)30-25(27)15-9-12-21-11-8-13-22(29-21)17-20(2)16-19/h5,7-8,11,20-24H,1,6,10,12-14,16-18H2,2-4H3/b7-5+/t20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 428.57 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 89313909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).