(3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one

C22H27NO5 — CID 91547963

IUPAC(3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
SMILESC[C@]12OC(OCc3ccccc3)C[C@H]1C(=O)N[C@]2(CO)C(=O)C1=CCCCC1
InChIInChI=1S/C22H27NO5/c1-21-17(12-18(28-21)27-13-15-8-4-2-5-9-15)20(26)23-22(21,14-24)19(25)16-10-6-3-7-11-16/h2,4-5,8-10,17-18,24H,3,6-7,11-14H2,1H3,(H,23,26)/t17-,18?,21-,22+/m0/s1
InChIKeyQJFOVUXGENGFFY-ARNIEWOOSA-N
MW385.46 g/mol
LogP2.25
Rot. Bonds6

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

(3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one (PubChem CID 91547963) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-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-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
PubChem CID91547963
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
SMILESC[C@]12OC(OCc3ccccc3)C[C@H]1C(=O)N[C@]2(CO)C(=O)C1=CCCCC1
InChIInChI=1S/C22H27NO5/c1-21-17(12-18(28-21)27-13-15-8-4-2-5-9-15)20(26)23-22(21,14-24)19(25)16-10-6-3-7-11-16/h2,4-5,8-10,17-18,24H,3,6-7,11-14H2,1H3,(H,23,26)/t17-,18?,21-,22+/m0/s1
InChIKeyQJFOVUXGENGFFY-ARNIEWOOSA-N
XLogP2.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,4S,6R,9S)-9-tert-butyl-1-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671341
(1S,2S,4S,6R,9S)-9-tert-butyl-1-(hydroxymethyl)-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 70671324
tert-butyl (2R,3aS,6R,6aS)-6-[(R)-[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-[(4-methoxyphenyl)methyl]-6a-methyl-4-oxo-2-phenylmethoxy-3,3a-dihydro-2H-furo[2,3-c]pyrrole-6-carboxylate
CID 58773484
(1S,2S,6R,9S)-9-tert-butyl-N,N,2-trimethyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carboxamide
CID 58249752
methyl (3aR,6R,6aS)-2,6a-dimethyl-4-oxo-6-(phenylmethoxymethyl)-3a,5-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-6-carboxylate
CID 102595199
(1R,2S,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;(1S,2S,6R,9S)-9-tert-butyl-2-methyl-7-oxo-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecane-1-carbaldehyde;methane
CID 158897156
5-phenylmethoxyoxolan-2-one
CID 67674906
(3aR,6R,6aS)-2-butoxy-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
CID 70311244
N,N-dibenzylcycloheptene-1-carboxamide
CID 101069096
(2R,4S,6S)-2-ethenyl-6-methoxy-2-methyl-4-phenylmethoxyoxane
CID 14056916
(2,2,6,6-tetramethylcyclohexyl)oxymethylbenzene
CID 121352123
(2S,9S)-9-butyl-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-phosphanyloxymethyl]-2-methyl-4-phenylmethoxy-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
CID 145482363

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-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-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one (CID 91547963) is (3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-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-(cyclohexene-1-carbonyl)-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-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one is C[C@]12OC(OCc3ccccc3)C[C@H]1C(=O)N[C@]2(CO)C(=O)C1=CCCCC1.
What is the InChIKey of (3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
The InChIKey is QJFOVUXGENGFFY-ARNIEWOOSA-N. The full InChI is InChI=1S/C22H27NO5/c1-21-17(12-18(28-21)27-13-15-8-4-2-5-9-15)20(26)23-22(21,14-24)19(25)16-10-6-3-7-11-16/h2,4-5,8-10,17-18,24H,3,6-7,11-14H2,1H3,(H,23,26)/t17-,18?,21-,22+/m0/s1.
What are the key properties of (3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
(3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one has a molecular weight of 385.46 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-(cyclohexene-1-carbonyl)-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one is sourced from PubChem (CID 91547963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).