(2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

C20H30O4 — CID 23427490

IUPAC(2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H]3[C@@H]4CC(=O)O[C@@H]4O[C@@H]3O)[C@H]12
InChIInChI=1S/C20H30O4/c1-11-6-5-8-19(2,3)13-7-9-20(4,15(11)13)16-12-10-14(21)23-18(12)24-17(16)22/h12-13,15-18,22H,1,5-10H2,2-4H3/t12-,13+,15+,16-,17-,18+,20+/m0/s1
InChIKeyMQCRZIHSAFOQTA-BYDLWQKTSA-N
MW334.46 g/mol
LogP3.64
Rot. Bonds1

About (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

(2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (PubChem CID 23427490) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.

Molecular Properties

Compound Name(2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
PubChem CID23427490
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H]3[C@@H]4CC(=O)O[C@@H]4O[C@@H]3O)[C@H]12
InChIInChI=1S/C20H30O4/c1-11-6-5-8-19(2,3)13-7-9-20(4,15(11)13)16-12-10-14(21)23-18(12)24-17(16)22/h12-13,15-18,22H,1,5-10H2,2-4H3/t12-,13+,15+,16-,17-,18+,20+/m0/s1
InChIKeyMQCRZIHSAFOQTA-BYDLWQKTSA-N
XLogP3.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one with MolForge

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Related Compounds

Aplyviolene
CID 10090952
chelonaplysin B
CID 23426866
dendrillolide A
CID 44584609
3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one
CID 14465605
dendrillolide C
CID 14465606
cheloviolene B
CID 23427491
12-acetoxy dendrillolide A
CID 162879723
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 22832207
methyl (1S)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134922733
[(8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 134946663
methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134996731
[(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 14465604

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The IUPAC name of (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (CID 23427490) is (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.
What is the SMILES notation for (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The canonical SMILES for (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H]3[C@@H]4CC(=O)O[C@@H]4O[C@@H]3O)[C@H]12.
What is the InChIKey of (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The InChIKey is MQCRZIHSAFOQTA-BYDLWQKTSA-N. The full InChI is InChI=1S/C20H30O4/c1-11-6-5-8-19(2,3)13-7-9-20(4,15(11)13)16-12-10-14(21)23-18(12)24-17(16)22/h12-13,15-18,22H,1,5-10H2,2-4H3/t12-,13+,15+,16-,17-,18+,20+/m0/s1.
What are the key properties of (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
(2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one has a molecular weight of 334.46 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is sourced from PubChem (CID 23427490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).