(3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one

C23H31NO4 — CID 59560710

IUPAC(3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
SMILESC[C@@H]([C@@H]1C=CCCC1)[C@@]1(CO)NC(=O)[C@@H]2CC(OCc3ccccc3)O[C@@]21C
InChIInChI=1S/C23H31NO4/c1-16(18-11-7-4-8-12-18)23(15-25)22(2)19(21(26)24-23)13-20(28-22)27-14-17-9-5-3-6-10-17/h3,5-7,9-11,16,18-20,25H,4,8,12-15H2,1-2H3,(H,24,26)/t16-,18+,19-,20?,22-,23+/m0/s1
InChIKeyRWEUZQGDGPODHA-JLLYTZJBSA-N
MW385.50 g/mol
LogP3.18
Rot. Bonds6

About (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one

(3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one (PubChem CID 59560710) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
PubChem CID59560710
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
SMILESC[C@@H]([C@@H]1C=CCCC1)[C@@]1(CO)NC(=O)[C@@H]2CC(OCc3ccccc3)O[C@@]21C
InChIInChI=1S/C23H31NO4/c1-16(18-11-7-4-8-12-18)23(15-25)22(2)19(21(26)24-23)13-20(28-22)27-14-17-9-5-3-6-10-17/h3,5-7,9-11,16,18-20,25H,4,8,12-15H2,1-2H3,(H,24,26)/t16-,18+,19-,20?,22-,23+/m0/s1
InChIKeyRWEUZQGDGPODHA-JLLYTZJBSA-N
XLogP3.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one with MolForge

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Related Compounds

(1R,2S,4R,6R,9S)-9-tert-butyl-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 16724936
(3R,4R,5S,6S,8R)-3,4-dihydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 11493503
(3R,4S,5S,6S,8R)-4-hydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 11515026
(2R,3'aR,4S,5R,6'aR)-3'a-methyl-2-phenyl-4-propan-2-yl-2'-sulfanylidenespiro[1,3-dioxane-5,6'-5,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrole]-4'-one
CID 11523408
dimethyl (3S,4R)-3-hydroxy-3-methyl-5-oxo-4-(2-phenylmethoxyethyl)pyrrolidine-2,2-dicarboxylate
CID 16081914
methyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 134941580
methyl (3S,3aS,4S,6aS)-2,6-dioxo-4-phenyl-3-propan-2-yl-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 164686756
(3R,4S,5S,8R)-4-hydroxy-3-methyl-8-phenyl-6-propan-2-yl-7,9-dioxa-1-azaspiro[4.5]decan-2-one
CID 176425507
tert-butyl (3R,3aR,6aS)-2,6-dioxo-3-(2-phenylmethoxyethyl)-1,3,3a,4-tetrahydrofuro[3,4-b]pyrrole-6a-carboxylate
CID 58773475
tert-butyl (2R,3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 58773491
6-O-benzyl 6-O'-tert-butyl (2R,3aR,6S,6aS)-4-oxo-2-phenylmethoxy-6a-(phenylselanylmethyl)-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6,6-dicarboxylate
CID 58773519
tert-butyl (2R,3aR,6R,6aS)-6-(hydroxymethyl)-6a-methyl-4-oxo-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carboxylate
CID 58773525

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
The IUPAC name of (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one (CID 59560710) is (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
The canonical SMILES for (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one is C[C@@H]([C@@H]1C=CCCC1)[C@@]1(CO)NC(=O)[C@@H]2CC(OCc3ccccc3)O[C@@]21C.
What is the InChIKey of (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
The InChIKey is RWEUZQGDGPODHA-JLLYTZJBSA-N. The full InChI is InChI=1S/C23H31NO4/c1-16(18-11-7-4-8-12-18)23(15-25)22(2)19(21(26)24-23)13-20(28-22)27-14-17-9-5-3-6-10-17/h3,5-7,9-11,16,18-20,25H,4,8,12-15H2,1-2H3,(H,24,26)/t16-,18+,19-,20?,22-,23+/m0/s1.
What are the key properties of (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
(3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one has a molecular weight of 385.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one is sourced from PubChem (CID 59560710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).