(5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C22H38O12P2 — CID 157266665

IUPAC(5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCOP(=O)(/C=C/[C@@H]1C[C@H]2OC(C)(C)OC2O1)OC.COP(=O)(/C=C/[C@@H]1C[C@H]2OC(C)(C)OC2O1)OC
InChIInChI=1S/2C11H19O6P/c2*1-11(2)16-9-7-8(15-10(9)17-11)5-6-18(12,13-3)14-4/h2*5-6,8-10H,7H2,1-4H3/b2*6-5+/t2*8-,9-,10?/m11/s1
InChIKeyAYBOPXMOYLMHSP-ZRRGPVCBSA-N
MW556.48 g/mol
LogP4.51
Rot. Bonds8

About (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 157266665) has the molecular formula C22H38O12P2 and a molecular weight of 556.48 g/mol. Its IUPAC name is (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID157266665
Molecular FormulaC22H38O12P2
Molecular Weight556.48 g/mol
Exact Mass556.18
IUPAC Name(5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCOP(=O)(/C=C/[C@@H]1C[C@H]2OC(C)(C)OC2O1)OC.COP(=O)(/C=C/[C@@H]1C[C@H]2OC(C)(C)OC2O1)OC
InChIInChI=1S/2C11H19O6P/c2*1-11(2)16-9-7-8(15-10(9)17-11)5-6-18(12,13-3)14-4/h2*5-6,8-10H,7H2,1-4H3/b2*6-5+/t2*8-,9-,10?/m11/s1
InChIKeyAYBOPXMOYLMHSP-ZRRGPVCBSA-N
XLogP4.51
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5S,6aR)-2,2-dimethyl-5-[(E)-prop-1-enyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11557396
(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 130765029
3-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanal
CID 130313443
[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 90339201
1-[(3aR,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 163503532
2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
CID 71154280
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-diethoxyphosphoryl-2-fluoroethanol
CID 155383256
(4R)-4-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolane-2-thione
CID 100965985
(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-1-ol
CID 118198785
(3aR,5R,6aR)-5-(furan-3-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14261516
(3aR,5S,6aR)-5-[(2R)-1-fluoropropan-2-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 157100750
[(1R)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethyl] trifluoromethanesulfonate
CID 11162981

Frequently Asked Questions

What is the IUPAC name of (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 157266665) is (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is COP(=O)(/C=C/[C@@H]1C[C@H]2OC(C)(C)OC2O1)OC.COP(=O)(/C=C/[C@@H]1C[C@H]2OC(C)(C)OC2O1)OC.
What is the InChIKey of (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is AYBOPXMOYLMHSP-ZRRGPVCBSA-N. The full InChI is InChI=1S/2C11H19O6P/c2*1-11(2)16-9-7-8(15-10(9)17-11)5-6-18(12,13-3)14-4/h2*5-6,8-10H,7H2,1-4H3/b2*6-5+/t2*8-,9-,10?/m11/s1.
What are the key properties of (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 556.48 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6aR)-5-[(E)-2-dimethoxyphosphorylethenyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 157266665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).