(1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide

C23H33O8P — CID 101335233

IUPAC(1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide
SMILESCO[C@H]1CC[P@](=O)(c2ccccc2)[C@@H]1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H33O8P/c1-22(2)26-13-16(29-22)17-18(19-20(27-17)31-23(3,4)30-19)28-21-15(25-5)11-12-32(21,24)14-9-7-6-8-10-14/h6-10,15-21H,11-13H2,1-5H3/t15-,16+,17+,18-,19+,20+,21-,32-/m0/s1
InChIKeyXEGZRKXJKBUDTP-WZVZBTRSSA-N
MW468.48 g/mol
LogP2.83
Rot. Bonds5

About (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide

(1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide (PubChem CID 101335233) has the molecular formula C23H33O8P and a molecular weight of 468.48 g/mol. Its IUPAC name is (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide.

Molecular Properties

Compound Name(1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide
PubChem CID101335233
Molecular FormulaC23H33O8P
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name(1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide
SMILESCO[C@H]1CC[P@](=O)(c2ccccc2)[C@@H]1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H33O8P/c1-22(2)26-13-16(29-22)17-18(19-20(27-17)31-23(3,4)30-19)28-21-15(25-5)11-12-32(21,24)14-9-7-6-8-10-14/h6-10,15-21H,11-13H2,1-5H3/t15-,16+,17+,18-,19+,20+,21-,32-/m0/s1
InChIKeyXEGZRKXJKBUDTP-WZVZBTRSSA-N
XLogP2.83
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide with MolForge

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Related Compounds

(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-phenylacetate
CID 101174251
methyl (1R,4R,6S)-4-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 102265153
(6R)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-5-methylidene-3-phenyl-4H-oxazine
CID 23247023
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825420
methyl (6R)-6-[[(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]cyclohexa-1,3-diene-1-carboxylate
CID 102265151
(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12883136
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 23394515
[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate
CID 59701747
[(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-trimethylsilane
CID 102321182

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide?
The IUPAC name of (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide (CID 101335233) is (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide.
What is the SMILES notation for (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide?
The canonical SMILES for (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide is CO[C@H]1CC[P@](=O)(c2ccccc2)[C@@H]1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide?
The InChIKey is XEGZRKXJKBUDTP-WZVZBTRSSA-N. The full InChI is InChI=1S/C23H33O8P/c1-22(2)26-13-16(29-22)17-18(19-20(27-17)31-23(3,4)30-19)28-21-15(25-5)11-12-32(21,24)14-9-7-6-8-10-14/h6-10,15-21H,11-13H2,1-5H3/t15-,16+,17+,18-,19+,20+,21-,32-/m0/s1.
What are the key properties of (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide?
(1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide has a molecular weight of 468.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methoxy-1-phenyl-1λ5-phospholane 1-oxide is sourced from PubChem (CID 101335233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).