(2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol

C15H20O3 — CID 171987211

IUPAC(2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol
SMILESC[C@@]1(O)C[C@H](O)[C@H]2Cc3ccccc3C[C@H]2C1O
InChIInChI=1S/C15H20O3/c1-15(18)8-13(16)11-6-9-4-2-3-5-10(9)7-12(11)14(15)17/h2-5,11-14,16-18H,6-8H2,1H3/t11-,12+,13-,14?,15+/m0/s1
InChIKeyMQHHADWNFALSNA-KDLCZHGXSA-N
MW248.32 g/mol
LogP0.89
Rot. Bonds

About (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol

(2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol (PubChem CID 171987211) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol.

Molecular Properties

Compound Name(2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol
PubChem CID171987211
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol
SMILESC[C@@]1(O)C[C@H](O)[C@H]2Cc3ccccc3C[C@H]2C1O
InChIInChI=1S/C15H20O3/c1-15(18)8-13(16)11-6-9-4-2-3-5-10(9)7-12(11)14(15)17/h2-5,11-14,16-18H,6-8H2,1H3/t11-,12+,13-,14?,15+/m0/s1
InChIKeyMQHHADWNFALSNA-KDLCZHGXSA-N
XLogP0.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol?
The IUPAC name of (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol (CID 171987211) is (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol.
What is the SMILES notation for (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol?
The canonical SMILES for (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol is C[C@@]1(O)C[C@H](O)[C@H]2Cc3ccccc3C[C@H]2C1O.
What is the InChIKey of (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol?
The InChIKey is MQHHADWNFALSNA-KDLCZHGXSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(18)8-13(16)11-6-9-4-2-3-5-10(9)7-12(11)14(15)17/h2-5,11-14,16-18H,6-8H2,1H3/t11-,12+,13-,14?,15+/m0/s1.
What are the key properties of (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol?
(2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol has a molecular weight of 248.32 g/mol, XLogP of 0.89, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aS,9aR)-2-methyl-3,4,4a,9,9a,10-hexahydro-1H-anthracene-1,2,4-triol is sourced from PubChem (CID 171987211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).