(5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one

C14H16O4 — CID 10705681

IUPAC(5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CCC[C@H](O)[C@@]1(C)O2
InChIInChI=1S/C14H16O4/c1-8-6-11-10(13(16)17-8)7-9-4-3-5-12(15)14(9,2)18-11/h6-7,12,15H,3-5H2,1-2H3/t12-,14-/m0/s1
InChIKeyUXFXMKUYHBVCOJ-JSGCOSHPSA-N
MW248.28 g/mol
LogP2.03
Rot. Bonds

About (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one

(5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one (PubChem CID 10705681) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one.

Molecular Properties

Compound Name(5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one
PubChem CID10705681
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one
SMILESCc1cc2c(c(=O)o1)C=C1CCC[C@H](O)[C@@]1(C)O2
InChIInChI=1S/C14H16O4/c1-8-6-11-10(13(16)17-8)7-9-4-3-5-12(15)14(9,2)18-11/h6-7,12,15H,3-5H2,1-2H3/t12-,14-/m0/s1
InChIKeyUXFXMKUYHBVCOJ-JSGCOSHPSA-N
XLogP2.03
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one?
The IUPAC name of (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one (CID 10705681) is (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one.
What is the SMILES notation for (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one?
The canonical SMILES for (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one is Cc1cc2c(c(=O)o1)C=C1CCC[C@H](O)[C@@]1(C)O2.
What is the InChIKey of (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one?
The InChIKey is UXFXMKUYHBVCOJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-6-11-10(13(16)17-8)7-9-4-3-5-12(15)14(9,2)18-11/h6-7,12,15H,3-5H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one?
(5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S)-6-hydroxy-3,5a-dimethyl-6,7,8,9-tetrahydropyrano[4,3-b]chromen-1-one is sourced from PubChem (CID 10705681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).