(3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione

C19H28O5 — CID 45270289

IUPAC(3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCCCC)CC(=O)[C@@]21C
InChIInChI=1S/C19H28O5/c1-5-6-9-23-15-10-14(20)18(4)16-13(12(3)17(21)24-16)8-7-11(2)19(15,18)22/h11,13,15-16,22H,3,5-10H2,1-2,4H3/t11-,13-,15+,16+,18-,19-/m0/s1
InChIKeyWGXFJMMDVGQYJR-ZLHXMRDPSA-N
MW336.43 g/mol
LogP2.41
Rot. Bonds4

About (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione

(3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione (PubChem CID 45270289) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name(3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
PubChem CID45270289
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCCCC)CC(=O)[C@@]21C
InChIInChI=1S/C19H28O5/c1-5-6-9-23-15-10-14(20)18(4)16-13(12(3)17(21)24-16)8-7-11(2)19(15,18)22/h11,13,15-16,22H,3,5-10H2,1-2,4H3/t11-,13-,15+,16+,18-,19-/m0/s1
InChIKeyWGXFJMMDVGQYJR-ZLHXMRDPSA-N
XLogP2.41
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The IUPAC name of (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione (CID 45270289) is (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione is C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCCCC)CC(=O)[C@@]21C.
What is the InChIKey of (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
The InChIKey is WGXFJMMDVGQYJR-ZLHXMRDPSA-N. The full InChI is InChI=1S/C19H28O5/c1-5-6-9-23-15-10-14(20)18(4)16-13(12(3)17(21)24-16)8-7-11(2)19(15,18)22/h11,13,15-16,22H,3,5-10H2,1-2,4H3/t11-,13-,15+,16+,18-,19-/m0/s1.
What are the key properties of (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione?
(3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione has a molecular weight of 336.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR,7R,9aS,9bR)-7-butoxy-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 45270289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).