2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium

C23H40O7P+ — CID 57006954

IUPAC2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium
SMILESCCC(C)(C)C(=O)O[C@@H]1CCC[C@H]2CC[C@@H](C)[C@@H](CC[P+](O)(O)CC(=O)CC(=O)O)[C@H]21
InChIInChI=1S/C23H39O7P/c1-5-23(3,4)22(27)30-19-8-6-7-16-10-9-15(2)18(21(16)19)11-12-31(28,29)14-17(24)13-20(25)26/h15-16,18-19,21,28-29H,5-14H2,1-4H3/p+1/t15-,16+,18-,19-,21+/m1/s1
InChIKeyPHWAJNHAXKHMDR-IVADEEDNSA-O
MW459.54 g/mol
LogP4.06
Rot. Bonds10

About 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium

2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium (PubChem CID 57006954) has the molecular formula C23H40O7P+ and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium.

Molecular Properties

Compound Name2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium
PubChem CID57006954
Molecular FormulaC23H40O7P+
Molecular Weight459.54 g/mol
Exact Mass459.25
IUPAC Name2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium
SMILESCCC(C)(C)C(=O)O[C@@H]1CCC[C@H]2CC[C@@H](C)[C@@H](CC[P+](O)(O)CC(=O)CC(=O)O)[C@H]21
InChIInChI=1S/C23H39O7P/c1-5-23(3,4)22(27)30-19-8-6-7-16-10-9-15(2)18(21(16)19)11-12-31(28,29)14-17(24)13-20(25)26/h15-16,18-19,21,28-29H,5-14H2,1-4H3/p+1/t15-,16+,18-,19-,21+/m1/s1
InChIKeyPHWAJNHAXKHMDR-IVADEEDNSA-O
XLogP4.06
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 57109055
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[(1S,4aS,7S,8S,8aS)-7-[[(2S)-2-(cyclohexylcarbamoyl)-6-methylcyclohexyl]carbamoyl]-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 70274717
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CID 18631862
[(1S,3R,4aR,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
CID 67783767
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CID 141415148
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(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
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CID 159843651

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium?
The IUPAC name of 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium (CID 57006954) is 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium.
What is the SMILES notation for 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium?
The canonical SMILES for 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium is CCC(C)(C)C(=O)O[C@@H]1CCC[C@H]2CC[C@@H](C)[C@@H](CC[P+](O)(O)CC(=O)CC(=O)O)[C@H]21.
What is the InChIKey of 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium?
The InChIKey is PHWAJNHAXKHMDR-IVADEEDNSA-O. The full InChI is InChI=1S/C23H39O7P/c1-5-23(3,4)22(27)30-19-8-6-7-16-10-9-15(2)18(21(16)19)11-12-31(28,29)14-17(24)13-20(25)26/h15-16,18-19,21,28-29H,5-14H2,1-4H3/p+1/t15-,16+,18-,19-,21+/m1/s1.
What are the key properties of 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium?
2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium has a molecular weight of 459.54 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4aS,8R,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]ethyl-(3-carboxy-2-oxopropyl)-dihydroxyphosphanium is sourced from PubChem (CID 57006954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).