[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

C29H51NO12P2 — CID 44596132

About [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid (PubChem CID 44596132) has the molecular formula C29H51NO12P2 and a molecular weight of 667.67 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid.

Molecular Properties

• Compound Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
• PubChem CID: 44596132
• Molecular Formula: C29H51NO12P2
• Molecular Weight: 667.67 g/mol
• Exact Mass: 667.29
• IUPAC Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
• SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.NCCCC(O)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C25H38O5.C4H13NO7P2/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19;5-3-1-2-4(6,13(7,8)9)14(10,11)12/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3;6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/t15-,16-,18+,19+,20-,21-,23-;/m0./s1
• InChIKey: ONCWBVKBKBGGGZ-OKDJMAGBSA-N
• XLogP: 3.31
• TPSA: 234.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid?

The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid (CID 44596132) is [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid.

What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid?

The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid is CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.NCCCC(O)(P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid?

The InChIKey is ONCWBVKBKBGGGZ-OKDJMAGBSA-N. The full InChI is InChI=1S/C25H38O5.C4H13NO7P2/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19;5-3-1-2-4(6,13(7,8)9)14(10,11)12/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3;6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/t15-,16-,18+,19+,20-,21-,23-;/m0./s1.

What are the key properties of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid?

[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid has a molecular weight of 667.67 g/mol, XLogP of 3.31, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid is sourced from PubChem (CID 44596132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).