(3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate

C21H30O8 — CID 23817929

IUPAC(3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate
SMILESCC1OC(OC(=O)C2=CC3CC(C)(C)CC34C(C)OC(=O)CC24)C(O)C(O)C1O
InChIInChI=1S/C21H30O8/c1-9-15(23)16(24)17(25)19(27-9)29-18(26)12-5-11-7-20(3,4)8-21(11)10(2)28-14(22)6-13(12)21/h5,9-11,13,15-17,19,23-25H,6-8H2,1-4H3
InChIKeyWMKFUKIIXMHXAL-UHFFFAOYSA-N
MW410.46 g/mol
LogP0.67
Rot. Bonds2

About (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate

(3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate (PubChem CID 23817929) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate.

Molecular Properties

Compound Name(3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate
PubChem CID23817929
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name(3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate
SMILESCC1OC(OC(=O)C2=CC3CC(C)(C)CC34C(C)OC(=O)CC24)C(O)C(O)C1O
InChIInChI=1S/C21H30O8/c1-9-15(23)16(24)17(25)19(27-9)29-18(26)12-5-11-7-20(3,4)8-21(11)10(2)28-14(22)6-13(12)21/h5,9-11,13,15-17,19,23-25H,6-8H2,1-4H3
InChIKeyWMKFUKIIXMHXAL-UHFFFAOYSA-N
XLogP0.67
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate?
The IUPAC name of (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate (CID 23817929) is (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate.
What is the SMILES notation for (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate?
The canonical SMILES for (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate is CC1OC(OC(=O)C2=CC3CC(C)(C)CC34C(C)OC(=O)CC24)C(O)C(O)C1O.
What is the InChIKey of (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate?
The InChIKey is WMKFUKIIXMHXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O8/c1-9-15(23)16(24)17(25)19(27-9)29-18(26)12-5-11-7-20(3,4)8-21(11)10(2)28-14(22)6-13(12)21/h5,9-11,13,15-17,19,23-25H,6-8H2,1-4H3.
What are the key properties of (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate?
(3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxy-6-methyloxan-2-yl) 1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate is sourced from PubChem (CID 23817929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).