(2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one

C16H26O5 — CID 11300988

IUPAC(2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCCCCC1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O
InChIInChI=1S/C16H26O5/c1-6-7-8-11-9-13-14(10-12(11)17)21-16(3,19-5)15(2,18-4)20-13/h9,13-14H,6-8,10H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyHFUJOYLSPQBCPZ-WCVJEAGWSA-N
MW298.38 g/mol
LogP2.59
Rot. Bonds5

About (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one

(2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (PubChem CID 11300988) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name(2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
PubChem CID11300988
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one
SMILESCCCCC1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O
InChIInChI=1S/C16H26O5/c1-6-7-8-11-9-13-14(10-12(11)17)21-16(3,19-5)15(2,18-4)20-13/h9,13-14H,6-8,10H2,1-5H3/t13-,14-,15+,16+/m1/s1
InChIKeyHFUJOYLSPQBCPZ-WCVJEAGWSA-N
XLogP2.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The IUPAC name of (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one (CID 11300988) is (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one.
What is the SMILES notation for (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The canonical SMILES for (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is CCCCC1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O.
What is the InChIKey of (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
The InChIKey is HFUJOYLSPQBCPZ-WCVJEAGWSA-N. The full InChI is InChI=1S/C16H26O5/c1-6-7-8-11-9-13-14(10-12(11)17)21-16(3,19-5)15(2,18-4)20-13/h9,13-14H,6-8,10H2,1-5H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one?
(2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one has a molecular weight of 298.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,8aR)-6-butyl-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-7-one is sourced from PubChem (CID 11300988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).