(1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane

C18H30O6 — CID 54754002

IUPAC(1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
SMILESCCCC[C@]12O[C@@H](OO)[C@@H]3C[C@@H]4[C@@H](OC)O[C@](CCCC)(O1)[C@@H]4[C@@H]32
InChIInChI=1S/C18H30O6/c1-4-6-8-17-13-11(15(20-3)21-17)10-12-14(13)18(24-17,9-7-5-2)22-16(12)23-19/h11-16,19H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-/m0/s1
InChIKeyIDVSNGDAPJDVEJ-UBTCAPSASA-N
MW342.43 g/mol
LogP3.51
Rot. Bonds8

About (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane

(1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane (PubChem CID 54754002) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane.

Molecular Properties

Compound Name(1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
PubChem CID54754002
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name(1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
SMILESCCCC[C@]12O[C@@H](OO)[C@@H]3C[C@@H]4[C@@H](OC)O[C@](CCCC)(O1)[C@@H]4[C@@H]32
InChIInChI=1S/C18H30O6/c1-4-6-8-17-13-11(15(20-3)21-17)10-12-14(13)18(24-17,9-7-5-2)22-16(12)23-19/h11-16,19H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-/m0/s1
InChIKeyIDVSNGDAPJDVEJ-UBTCAPSASA-N
XLogP3.51
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane with MolForge

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Related Compounds

(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
CID 10729752
(1S,4S,6R,7R,9S,10R,11R)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
CID 10754355
(1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
CID 22869690
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1-butyl-1,3-dimethoxycyclohexane
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2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
The IUPAC name of (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane (CID 54754002) is (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane.
What is the SMILES notation for (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
The canonical SMILES for (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane is CCCC[C@]12O[C@@H](OO)[C@@H]3C[C@@H]4[C@@H](OC)O[C@](CCCC)(O1)[C@@H]4[C@@H]32.
What is the InChIKey of (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
The InChIKey is IDVSNGDAPJDVEJ-UBTCAPSASA-N. The full InChI is InChI=1S/C18H30O6/c1-4-6-8-17-13-11(15(20-3)21-17)10-12-14(13)18(24-17,9-7-5-2)22-16(12)23-19/h11-16,19H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-/m0/s1.
What are the key properties of (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane?
(1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane has a molecular weight of 342.43 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane is sourced from PubChem (CID 54754002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).