[(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

C27H33O9P — CID 57329155

IUPAC[(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
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)c2ccccc2OP(=O)(O)O)C1/C=C/C1=CCOC1=O
InChIInChI=1S/C27H33O9P/c1-17-8-11-22-26(2,20(17)10-9-18-13-15-34-24(18)29)14-12-23(28)27(22,3)16-35-25(30)19-6-4-5-7-21(19)36-37(31,32)33/h4-7,9-10,13,20,22-23,28H,1,8,11-12,14-16H2,2-3H3,(H2,31,32,33)/b10-9+/t20?,22?,23-,26-,27+/m1/s1
InChIKeyYIHXSHRIMIJPRI-YHHAQTTPSA-N
MW532.53 g/mol
LogP4.10
Rot. Bonds7

About [(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

[(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 (PubChem CID 57329155) has the molecular formula C27H33O9P and a molecular weight of 532.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID57329155
Molecular FormulaC27H33O9P
Molecular Weight532.53 g/mol
Exact Mass532.19
IUPAC Name[(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
SMILESC=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)c2ccccc2OP(=O)(O)O)C1/C=C/C1=CCOC1=O
InChIInChI=1S/C27H33O9P/c1-17-8-11-22-26(2,20(17)10-9-18-13-15-34-24(18)29)14-12-23(28)27(22,3)16-35-25(30)19-6-4-5-7-21(19)36-37(31,32)33/h4-7,9-10,13,20,22-23,28H,1,8,11-12,14-16H2,2-3H3,(H2,31,32,33)/b10-9+/t20?,22?,23-,26-,27+/m1/s1
InChIKeyYIHXSHRIMIJPRI-YHHAQTTPSA-N
XLogP4.10
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
[(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 (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 90676578
[(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-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 10458438
[(2R,3S,4S,5R,6R)-6-[[(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]methoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101199246
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(4-bromophenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164611508
potassium 4-[[1-(3-carboxypropanoyloxymethyl)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl]oxy]-4-oxobutanoate
CID 163331249
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
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
(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
(2R)-4-[(Z)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one
CID 162943188

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CCC2[C@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)c2ccccc2OP(=O)(O)O)C1/C=C/C1=CCOC1=O.
What is the InChIKey of [(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?
The InChIKey is YIHXSHRIMIJPRI-YHHAQTTPSA-N. The full InChI is InChI=1S/C27H33O9P/c1-17-8-11-22-26(2,20(17)10-9-18-13-15-34-24(18)29)14-12-23(28)27(22,3)16-35-25(30)19-6-4-5-7-21(19)36-37(31,32)33/h4-7,9-10,13,20,22-23,28H,1,8,11-12,14-16H2,2-3H3,(H2,31,32,33)/b10-9+/t20?,22?,23-,26-,27+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 532.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 57329155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).