(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

C19H31NO5 — CID 70311244

IUPAC(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
SMILESCCCCOC1C[C@H]2C(=O)N[C@](CO)([C@@H](O)[C@@H]3C=CCCC3)[C@@]2(C)O1
InChIInChI=1S/C19H31NO5/c1-3-4-10-24-15-11-14-17(23)20-19(12-21,18(14,2)25-15)16(22)13-8-6-5-7-9-13/h6,8,13-16,21-22H,3-5,7,9-12H2,1-2H3,(H,20,23)/t13-,14+,15?,16+,18+,19-/m1/s1
InChIKeyLQJVDZSQUZMNHZ-PBGWTAQISA-N
MW353.46 g/mol
LogP1.50
Rot. Bonds7

About (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

(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 (PubChem CID 70311244) has the molecular formula C19H31NO5 and a molecular weight of 353.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70311244
Molecular FormulaC19H31NO5
Molecular Weight353.46 g/mol
Exact Mass353.22
IUPAC Name(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
SMILESCCCCOC1C[C@H]2C(=O)N[C@](CO)([C@@H](O)[C@@H]3C=CCCC3)[C@@]2(C)O1
InChIInChI=1S/C19H31NO5/c1-3-4-10-24-15-11-14-17(23)20-19(12-21,18(14,2)25-15)16(22)13-8-6-5-7-9-13/h6,8,13-16,21-22H,3-5,7,9-12H2,1-2H3,(H,20,23)/t13-,14+,15?,16+,18+,19-/m1/s1
InChIKeyLQJVDZSQUZMNHZ-PBGWTAQISA-N
XLogP1.50
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOC1C[C@H]2C(=O)N[C@](CO)([C@@H](O)[C@@H]3C=CCCC3)[C@@]2(C)O1.
What is the InChIKey of (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?
The InChIKey is LQJVDZSQUZMNHZ-PBGWTAQISA-N. The full InChI is InChI=1S/C19H31NO5/c1-3-4-10-24-15-11-14-17(23)20-19(12-21,18(14,2)25-15)16(22)13-8-6-5-7-9-13/h6,8,13-16,21-22H,3-5,7,9-12H2,1-2H3,(H,20,23)/t13-,14+,15?,16+,18+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 353.46 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70311244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).