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

C22H29NO5 — CID 59560670

IUPAC(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C22H29NO5/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/h2,4-6,8-10,16-19,24-25H,3,7,11-14H2,1H3,(H,23,26)/t16-,17+,18?,19+,21+,22-/m1/s1
InChIKeyAEYUJWQPQJTILL-XPANJIHDSA-N
MW387.48 g/mol
LogP1.90
Rot. Bonds6

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

(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one (PubChem CID 59560670) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one
PubChem CID59560670
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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@@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C22H29NO5/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/h2,4-6,8-10,16-19,24-25H,3,7,11-14H2,1H3,(H,23,26)/t16-,17+,18?,19+,21+,22-/m1/s1
InChIKeyAEYUJWQPQJTILL-XPANJIHDSA-N
XLogP1.90
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
The IUPAC name of (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one (CID 59560670) is (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
The canonical SMILES for (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-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@@H](O)[C@@H]1C=CCCC1.
What is the InChIKey of (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
The InChIKey is AEYUJWQPQJTILL-XPANJIHDSA-N. The full InChI is InChI=1S/C22H29NO5/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/h2,4-6,8-10,16-19,24-25H,3,7,11-14H2,1H3,(H,23,26)/t16-,17+,18?,19+,21+,22-/m1/s1.
What are the key properties of (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one?
(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one has a molecular weight of 387.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-(hydroxymethyl)-6a-methyl-2-phenylmethoxy-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrol-4-one is sourced from PubChem (CID 59560670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).