(2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one

C19H29O8P — CID 102395392

IUPAC(2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
SMILESCCOP(=O)(C#CC[C@@H]1C(=O)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12)OCC
InChIInChI=1S/C19H29O8P/c1-7-24-28(21,25-8-2)13-9-10-14-15(20)11-12-16-17(14)27-19(4,23-6)18(3,22-5)26-16/h11-12,14,16-17H,7-8,10H2,1-6H3/t14-,16-,17-,18+,19+/m1/s1
InChIKeyYANPWKWOSQNSFK-DBDQLMEASA-N
MW416.41 g/mol
LogP2.87
Rot. Bonds7

About (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one

(2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one (PubChem CID 102395392) has the molecular formula C19H29O8P and a molecular weight of 416.41 g/mol. Its IUPAC name is (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one.

Molecular Properties

Compound Name(2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
PubChem CID102395392
Molecular FormulaC19H29O8P
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name(2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
SMILESCCOP(=O)(C#CC[C@@H]1C(=O)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12)OCC
InChIInChI=1S/C19H29O8P/c1-7-24-28(21,25-8-2)13-9-10-14-15(20)11-12-16-17(14)27-19(4,23-6)18(3,22-5)26-16/h11-12,14,16-17H,7-8,10H2,1-6H3/t14-,16-,17-,18+,19+/m1/s1
InChIKeyYANPWKWOSQNSFK-DBDQLMEASA-N
XLogP2.87
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one with MolForge

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Related Compounds

(2S,3S,4aR,5R,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 11266040
(2S,3S,4aR,5S,8aR)-2,3-dimethoxy-2,3-dimethyl-5-prop-2-enyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one
CID 53474210

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
The IUPAC name of (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one (CID 102395392) is (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one.
What is the SMILES notation for (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
The canonical SMILES for (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one is CCOP(=O)(C#CC[C@@H]1C(=O)C=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@H]12)OCC.
What is the InChIKey of (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
The InChIKey is YANPWKWOSQNSFK-DBDQLMEASA-N. The full InChI is InChI=1S/C19H29O8P/c1-7-24-28(21,25-8-2)13-9-10-14-15(20)11-12-16-17(14)27-19(4,23-6)18(3,22-5)26-16/h11-12,14,16-17H,7-8,10H2,1-6H3/t14-,16-,17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one?
(2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one has a molecular weight of 416.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,5S,8aR)-5-(3-diethoxyphosphorylprop-2-ynyl)-2,3-dimethoxy-2,3-dimethyl-5,8a-dihydro-4aH-1,4-benzodioxin-6-one is sourced from PubChem (CID 102395392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).