4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate

C27H39O9P — CID 174640271

IUPAC4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=C(O)COC1=O.O=P(O)(O)OCc1ccccc1
InChIInChI=1S/C20H30O5.C7H9O4P/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24;8-12(9,10)11-6-7-4-2-1-3-5-7/h14,16-17,21-23H,1,4-11H2,2-3H3;1-5H,6H2,(H2,8,9,10)/t14-,16+,17-,19+,20+;/m1./s1
InChIKeyOTGNZEPAILDXSD-DNWPUZHASA-N
MW538.57 g/mol
LogP4.17
Rot. Bonds7

About 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate

4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate (PubChem CID 174640271) has the molecular formula C27H39O9P and a molecular weight of 538.57 g/mol. Its IUPAC name is 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate.

Molecular Properties

Compound Name4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate
PubChem CID174640271
Molecular FormulaC27H39O9P
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC Name4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=C(O)COC1=O.O=P(O)(O)OCc1ccccc1
InChIInChI=1S/C20H30O5.C7H9O4P/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24;8-12(9,10)11-6-7-4-2-1-3-5-7/h14,16-17,21-23H,1,4-11H2,2-3H3;1-5H,6H2,(H2,8,9,10)/t14-,16+,17-,19+,20+;/m1./s1
InChIKeyOTGNZEPAILDXSD-DNWPUZHASA-N
XLogP4.17
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate with MolForge

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Related Compounds

tetrakis(4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one);tris(butanedioic acid)
CID 174909926
[4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-3-yl] dodecanoate
CID 174597287
(1R,2R,4aS,5R,8aS)-5-[2-(furan-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 118736290
(1R,2S,4aR,5S,8aR)-5-(2-iodoethyl)-1,4a-dimethyl-6-methylidene-1-(phenylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11691272
3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-cyclohexylidenefuran-2-one
CID 146307988
(3E)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-methoxyethylidene]oxolan-2-one
CID 44575277
[(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 163016294
(3R,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one
CID 162850871
(3Z)-3-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 162908957
(3E,4R)-3-[2-[(4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 91938222
(3Z,4S)-3-[2-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 11870303
(4S)-3-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 6708647

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate?
The IUPAC name of 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate (CID 174640271) is 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate.
What is the SMILES notation for 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate?
The canonical SMILES for 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=C(O)COC1=O.O=P(O)(O)OCc1ccccc1.
What is the InChIKey of 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate?
The InChIKey is OTGNZEPAILDXSD-DNWPUZHASA-N. The full InChI is InChI=1S/C20H30O5.C7H9O4P/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24;8-12(9,10)11-6-7-4-2-1-3-5-7/h14,16-17,21-23H,1,4-11H2,2-3H3;1-5H,6H2,(H2,8,9,10)/t14-,16+,17-,19+,20+;/m1./s1.
What are the key properties of 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate?
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate has a molecular weight of 538.57 g/mol, XLogP of 4.17, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-hydroxy-2H-furan-5-one;benzyl dihydrogen phosphate is sourced from PubChem (CID 174640271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).