(1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid

C25H40O7 — CID 14946670

IUPAC(1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid
SMILESCOC(=O)C1=C(C(C)(C)C)O[C@@]2(C(C)(C)C)O[C@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)O
InChIInChI=1S/C25H40O7/c1-20(2,3)16-14(18(26)27)24(22(7,8)9)31-17(21(4,5)6)15(19(28)29-13)25(30-16,32-24)23(10,11)12/h1-13H3,(H,26,27)/t24-,25-/m1/s1
InChIKeyWVLCAVOBSWFMJI-JWQCQUIFSA-N
MW452.59 g/mol
LogP5.41
Rot. Bonds2

About (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid

(1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid (PubChem CID 14946670) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid
PubChem CID14946670
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name(1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid
SMILESCOC(=O)C1=C(C(C)(C)C)O[C@@]2(C(C)(C)C)O[C@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)O
InChIInChI=1S/C25H40O7/c1-20(2,3)16-14(18(26)27)24(22(7,8)9)31-17(21(4,5)6)15(19(28)29-13)25(30-16,32-24)23(10,11)12/h1-13H3,(H,26,27)/t24-,25-/m1/s1
InChIKeyWVLCAVOBSWFMJI-JWQCQUIFSA-N
XLogP5.41
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid?
The IUPAC name of (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid (CID 14946670) is (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid.
What is the SMILES notation for (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid?
The canonical SMILES for (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid is COC(=O)C1=C(C(C)(C)C)O[C@@]2(C(C)(C)C)O[C@]1(C(C)(C)C)OC(C(C)(C)C)=C2C(=O)O.
What is the InChIKey of (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid?
The InChIKey is WVLCAVOBSWFMJI-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H40O7/c1-20(2,3)16-14(18(26)27)24(22(7,8)9)31-17(21(4,5)6)15(19(28)29-13)25(30-16,32-24)23(10,11)12/h1-13H3,(H,26,27)/t24-,25-/m1/s1.
What are the key properties of (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid?
(1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid has a molecular weight of 452.59 g/mol, XLogP of 5.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,3,5,7-tetratert-butyl-8-methoxycarbonyl-2,6,9-trioxabicyclo[3.3.1]nona-3,7-diene-4-carboxylic acid is sourced from PubChem (CID 14946670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).