(3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

C15H21NO4 — CID 89092425

IUPAC(3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CN)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C15H21NO4/c1-6-3-11(18)13-9(5-16)15(19)20-14(13)12-7(2)10(17)4-8(6)12/h8-14,17-18H,1-5,16H2/t8-,9-,10-,11-,12-,13+,14+/m0/s1
InChIKeyFVHWFXOJXRVDCX-CLSQCYNNSA-N
MW279.34 g/mol
LogP-0.02
Rot. Bonds1

About (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

(3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 89092425) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID89092425
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CN)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C15H21NO4/c1-6-3-11(18)13-9(5-16)15(19)20-14(13)12-7(2)10(17)4-8(6)12/h8-14,17-18H,1-5,16H2/t8-,9-,10-,11-,12-,13+,14+/m0/s1
InChIKeyFVHWFXOJXRVDCX-CLSQCYNNSA-N
XLogP-0.02
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

Pulchellamine B
CID 24862637
Scorzoaustriacin
CID 46183621
Pulchellamine G
CID 24862585
Pulchellamine E
CID 24862584
4-[[(3R,3aR,4S,6aR,8S,9aR,9bS)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]butanoic acid
CID 162961619
(8-Hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 2-(aminomethyl)prop-2-enoate
CID 144220347
2-[(4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-3-methylbutanoic acid
CID 74336956
2-[(4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]-3-methylpentanoic acid
CID 74336957
4-[(4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl)methylamino]butanoic acid
CID 74336991
8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 75165572
2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]propanoic acid
CID 102341134
2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]butanedioic acid
CID 102341136

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (CID 89092425) is (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is C=C1[C@@H]2[C@H]3OC(=O)[C@@H](CN)[C@@H]3[C@@H](O)CC(=C)[C@@H]2C[C@@H]1O.
What is the InChIKey of (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is FVHWFXOJXRVDCX-CLSQCYNNSA-N. The full InChI is InChI=1S/C15H21NO4/c1-6-3-11(18)13-9(5-16)15(19)20-14(13)12-7(2)10(17)4-8(6)12/h8-14,17-18H,1-5,16H2/t8-,9-,10-,11-,12-,13+,14+/m0/s1.
What are the key properties of (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
(3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 279.34 g/mol, XLogP of -0.02, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,6aR,8S,9aR,9bR)-3-(aminomethyl)-4,8-dihydroxy-6,9-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 89092425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).