2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid

C20H27NO6 — CID 163049007

IUPAC2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1[C@H](OC(=O)[C@@H]2CCCN2)[C@H]2C(=C)[C@@H](O)C[C@H]2C(=C)C[C@@H]1O
InChIInChI=1S/C20H27NO6/c1-9-7-15(23)17(11(3)19(24)25)18(16-10(2)14(22)8-12(9)16)27-20(26)13-5-4-6-21-13/h12-18,21-23H,1-8H2,(H,24,25)/t12-,13-,14-,15-,16-,17+,18+/m0/s1
InChIKeyHDPVXRRHYPQQSU-MJRVHVRYSA-N
MW377.44 g/mol
LogP0.78
Rot. Bonds4

About 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid

2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid (PubChem CID 163049007) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid
PubChem CID163049007
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)[C@H]1[C@H](OC(=O)[C@@H]2CCCN2)[C@H]2C(=C)[C@@H](O)C[C@H]2C(=C)C[C@@H]1O
InChIInChI=1S/C20H27NO6/c1-9-7-15(23)17(11(3)19(24)25)18(16-10(2)14(22)8-12(9)16)27-20(26)13-5-4-6-21-13/h12-18,21-23H,1-8H2,(H,24,25)/t12-,13-,14-,15-,16-,17+,18+/m0/s1
InChIKeyHDPVXRRHYPQQSU-MJRVHVRYSA-N
XLogP0.78
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid?
The IUPAC name of 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid (CID 163049007) is 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid?
The canonical SMILES for 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid is C=C(C(=O)O)[C@H]1[C@H](OC(=O)[C@@H]2CCCN2)[C@H]2C(=C)[C@@H](O)C[C@H]2C(=C)C[C@@H]1O.
What is the InChIKey of 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid?
The InChIKey is HDPVXRRHYPQQSU-MJRVHVRYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-9-7-15(23)17(11(3)19(24)25)18(16-10(2)14(22)8-12(9)16)27-20(26)13-5-4-6-21-13/h12-18,21-23H,1-8H2,(H,24,25)/t12-,13-,14-,15-,16-,17+,18+/m0/s1.
What are the key properties of 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid?
2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid has a molecular weight of 377.44 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,4R,5R,6S,8aR)-2,6-dihydroxy-3,8-dimethylidene-4-[(2S)-pyrrolidine-2-carbonyl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid is sourced from PubChem (CID 163049007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).