(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride)

C26H57BO8P4 — CID 159710901

IUPAC(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride)
SMILESCCC[C@@H](CC[C@@H]1[C@@H](CCO)[C@@H](O)C[C@H]1O)OP.CCC[C@@H](CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)OP.[H][3H].[H][3H]
InChIInChI=1S/C13H26BO4P3.C13H27O4P.2H2/c1-2-3-8(18-21)4-5-9-10-6-13(15)16-11(10)7-12(9)17-14(19)20;1-2-3-9(17-18)4-5-10-11(6-7-14)13(16)8-12(10)15;;/h8-12H,2-7,19-21H2,1H3;9-16H,2-8,18H2,1H3;2*1H/t8-,9+,10+,11-,12+;9-,10+,11+,12+,13-;;/m00../s1/i;;2*1+2
InChIKeyMYVCCLXLTBKDMS-XDVMVBFESA-N
MW636.46 g/mol
LogP4.79
Rot. Bonds16

About (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride)

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride) (PubChem CID 159710901) has the molecular formula C26H57BO8P4 and a molecular weight of 636.46 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride).

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride)
PubChem CID159710901
Molecular FormulaC26H57BO8P4
Molecular Weight636.46 g/mol
Exact Mass636.33
IUPAC Name(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride)
SMILESCCC[C@@H](CC[C@@H]1[C@@H](CCO)[C@@H](O)C[C@H]1O)OP.CCC[C@@H](CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)OP.[H][3H].[H][3H]
InChIInChI=1S/C13H26BO4P3.C13H27O4P.2H2/c1-2-3-8(18-21)4-5-9-10-6-13(15)16-11(10)7-12(9)17-14(19)20;1-2-3-9(17-18)4-5-10-11(6-7-14)13(16)8-12(10)15;;/h8-12H,2-7,19-21H2,1H3;9-16H,2-8,18H2,1H3;2*1H/t8-,9+,10+,11-,12+;9-,10+,11+,12+,13-;;/m00../s1/i;;2*1+2
InChIKeyMYVCCLXLTBKDMS-XDVMVBFESA-N
XLogP4.79
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.46
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride)?
The IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride) (CID 159710901) is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride).
What is the SMILES notation for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride)?
The canonical SMILES for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride) is CCC[C@@H](CC[C@@H]1[C@@H](CCO)[C@@H](O)C[C@H]1O)OP.CCC[C@@H](CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)OP.[H][3H].[H][3H].
What is the InChIKey of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride)?
The InChIKey is MYVCCLXLTBKDMS-XDVMVBFESA-N. The full InChI is InChI=1S/C13H26BO4P3.C13H27O4P.2H2/c1-2-3-8(18-21)4-5-9-10-6-13(15)16-11(10)7-12(9)17-14(19)20;1-2-3-9(17-18)4-5-10-11(6-7-14)13(16)8-12(10)15;;/h8-12H,2-7,19-21H2,1H3;9-16H,2-8,18H2,1H3;2*1H/t8-,9+,10+,11-,12+;9-,10+,11+,12+,13-;;/m00../s1/i;;2*1+2.
What are the key properties of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride)?
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride) has a molecular weight of 636.46 g/mol, XLogP of 4.79, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(1R,3S,4R,5R)-4-(2-hydroxyethyl)-5-[(3S)-3-phosphanyloxyhexyl]cyclopentane-1,3-diol;bis(tritium monohydride) is sourced from PubChem (CID 159710901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).