methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate

C26H38NO6P — CID 57329233

IUPACmethyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate
SMILESC=C1CCC2[C@](C)(CC[C@H]3OP(NC(C(=O)OC)C(C)C)OC[C@@]23C)C1/C=C/C1=CCOC1=O
InChIInChI=1S/C26H38NO6P/c1-16(2)22(24(29)30-6)27-34-32-15-26(5)20-10-7-17(3)19(9-8-18-12-14-31-23(18)28)25(20,4)13-11-21(26)33-34/h8-9,12,16,19-22,27H,3,7,10-11,13-15H2,1-2,4-6H3/b9-8+/t19?,20?,21-,22?,25-,26+,34?/m1/s1
InChIKeyZUADVFPCDLUKFF-XPCGIWBCSA-N
MW491.57 g/mol
LogP4.84
Rot. Bonds6

About methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate

methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate (PubChem CID 57329233) has the molecular formula C26H38NO6P and a molecular weight of 491.57 g/mol. Its IUPAC name is methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate
PubChem CID57329233
Molecular FormulaC26H38NO6P
Molecular Weight491.57 g/mol
Exact Mass491.24
IUPAC Namemethyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate
SMILESC=C1CCC2[C@](C)(CC[C@H]3OP(NC(C(=O)OC)C(C)C)OC[C@@]23C)C1/C=C/C1=CCOC1=O
InChIInChI=1S/C26H38NO6P/c1-16(2)22(24(29)30-6)27-34-32-15-26(5)20-10-7-17(3)19(9-8-18-12-14-31-23(18)28)25(20,4)13-11-21(26)33-34/h8-9,12,16,19-22,27H,3,7,10-11,13-15H2,1-2,4-6H3/b9-8+/t19?,20?,21-,22?,25-,26+,34?/m1/s1
InChIKeyZUADVFPCDLUKFF-XPCGIWBCSA-N
XLogP4.84
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one
CID 112758139
4-[2-[(4aS,6aR,7R,10aS,10bR)-3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl]ethenyl]-2H-furan-5-one
CID 126969376
4-[2-(3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl)ethenyl]-2H-furan-5-one
CID 78123649
4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 16733738
4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one
CID 71712739
4-[(E)-2-[(1R,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 24957529
[(1R,2R,4aR,5R)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 86578441
4-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate
CID 132535032
(1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 164616182
[(1R,2R,4aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-phosphonooxybenzoate
CID 57329155
2-O-[[(1R,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 71712587
6-[(1S,2R,4aR,5R)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-oxohexanoic acid
CID 44601145

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate (CID 57329233) is methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate is C=C1CCC2[C@](C)(CC[C@H]3OP(NC(C(=O)OC)C(C)C)OC[C@@]23C)C1/C=C/C1=CCOC1=O.
What is the InChIKey of methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate?
The InChIKey is ZUADVFPCDLUKFF-XPCGIWBCSA-N. The full InChI is InChI=1S/C26H38NO6P/c1-16(2)22(24(29)30-6)27-34-32-15-26(5)20-10-7-17(3)19(9-8-18-12-14-31-23(18)28)25(20,4)13-11-21(26)33-34/h8-9,12,16,19-22,27H,3,7,10-11,13-15H2,1-2,4-6H3/b9-8+/t19?,20?,21-,22?,25-,26+,34?/m1/s1.
What are the key properties of methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate?
methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate has a molecular weight of 491.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 57329233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).