(3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one

C17H24NO6P — CID 70961868

IUPAC(3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one
SMILESCC(C)[C@H]1CC2OC(=O)[C@H](C)NP(=O)(Oc3ccccc3)OC[C@H]2O1
InChIInChI=1S/C17H24NO6P/c1-11(2)14-9-15-16(22-14)10-21-25(20,18-12(3)17(19)23-15)24-13-7-5-4-6-8-13/h4-8,11-12,14-16H,9-10H2,1-3H3,(H,18,20)/t12-,14+,15?,16+,25?/m0/s1
InChIKeyRNFFVLZQBHRMOO-CCZYVNPDSA-N
MW369.35 g/mol
LogP2.91
Rot. Bonds3

About (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one

(3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one (PubChem CID 70961868) has the molecular formula C17H24NO6P and a molecular weight of 369.35 g/mol. Its IUPAC name is (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one.

Molecular Properties

Compound Name(3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one
PubChem CID70961868
Molecular FormulaC17H24NO6P
Molecular Weight369.35 g/mol
Exact Mass369.13
IUPAC Name(3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one
SMILESCC(C)[C@H]1CC2OC(=O)[C@H](C)NP(=O)(Oc3ccccc3)OC[C@H]2O1
InChIInChI=1S/C17H24NO6P/c1-11(2)14-9-15-16(22-14)10-21-25(20,18-12(3)17(19)23-15)24-13-7-5-4-6-8-13/h4-8,11-12,14-16H,9-10H2,1-3H3,(H,18,20)/t12-,14+,15?,16+,25?/m0/s1
InChIKeyRNFFVLZQBHRMOO-CCZYVNPDSA-N
XLogP2.91
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one?
The IUPAC name of (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one (CID 70961868) is (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one.
What is the SMILES notation for (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one?
The canonical SMILES for (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one is CC(C)[C@H]1CC2OC(=O)[C@H](C)NP(=O)(Oc3ccccc3)OC[C@H]2O1.
What is the InChIKey of (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one?
The InChIKey is RNFFVLZQBHRMOO-CCZYVNPDSA-N. The full InChI is InChI=1S/C17H24NO6P/c1-11(2)14-9-15-16(22-14)10-21-25(20,18-12(3)17(19)23-15)24-13-7-5-4-6-8-13/h4-8,11-12,14-16H,9-10H2,1-3H3,(H,18,20)/t12-,14+,15?,16+,25?/m0/s1.
What are the key properties of (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one?
(3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one has a molecular weight of 369.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR,9R)-3-methyl-5-oxo-5-phenoxy-9-propan-2-yl-4,7,7a,9,10,10a-hexahydro-3H-furo[3,2-g][1,6,3,2]dioxazaphosphonin-2-one is sourced from PubChem (CID 70961868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).