4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

C20H29NO4 — CID 177409564

IUPAC4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CC[C@@H]2[C@@](C)(CC/C(=N\O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C20H29NO4/c1-13-4-7-16-19(2,10-8-17(21-24)20(16,3)12-22)15(13)6-5-14-9-11-25-18(14)23/h9,15-16,22,24H,1,4-8,10-12H2,2-3H3/b21-17+/t15-,16-,19+,20+/m1/s1
InChIKeyYBWYSHQNIFNYGM-VIIBZLFWSA-N
MW347.46 g/mol
LogP3.46
Rot. Bonds4

About 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one

4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (PubChem CID 177409564) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
PubChem CID177409564
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
SMILESC=C1CC[C@@H]2[C@@](C)(CC/C(=N\O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C20H29NO4/c1-13-4-7-16-19(2,10-8-17(21-24)20(16,3)12-22)15(13)6-5-14-9-11-25-18(14)23/h9,15-16,22,24H,1,4-8,10-12H2,2-3H3/b21-17+/t15-,16-,19+,20+/m1/s1
InChIKeyYBWYSHQNIFNYGM-VIIBZLFWSA-N
XLogP3.46
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one
CID 59741083
methyl (1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 99722943
[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
CID 101127099
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576
(1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
CID 15970609
methyl (1S,4aS,5S,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162907387
[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 162847827
3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 95224972
4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162823526
(2R)-4-[2-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 102413421
(2R)-4-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 5316082
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]furan-2,5-dione
CID 147025580

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one (CID 177409564) is 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is C=C1CC[C@@H]2[C@@](C)(CC/C(=N\O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O.
What is the InChIKey of 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is YBWYSHQNIFNYGM-VIIBZLFWSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-4-7-16-19(2,10-8-17(21-24)20(16,3)12-22)15(13)6-5-14-9-11-25-18(14)23/h9,15-16,22,24H,1,4-8,10-12H2,2-3H3/b21-17+/t15-,16-,19+,20+/m1/s1.
What are the key properties of 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one?
4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 347.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 177409564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).