(2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

C21H25NO4 — CID 53363034

IUPAC(2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCc1cc(=O)c(O)c(O)c2c1C[C@@H](C(C)(O)CNc1ccccc1)CC2
InChIInChI=1S/C21H25NO4/c1-13-10-18(23)20(25)19(24)16-9-8-14(11-17(13)16)21(2,26)12-22-15-6-4-3-5-7-15/h3-7,10,14,22,26H,8-9,11-12H2,1-2H3,(H2,23,24,25)/t14-,21?/m0/s1
InChIKeyDKMGQTRCRUANGA-YXWRBFHGSA-N
MW355.43 g/mol
LogP2.73
Rot. Bonds4

About (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

(2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (PubChem CID 53363034) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name(2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
PubChem CID53363034
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCc1cc(=O)c(O)c(O)c2c1C[C@@H](C(C)(O)CNc1ccccc1)CC2
InChIInChI=1S/C21H25NO4/c1-13-10-18(23)20(25)19(24)16-9-8-14(11-17(13)16)21(2,26)12-22-15-6-4-3-5-7-15/h3-7,10,14,22,26H,8-9,11-12H2,1-2H3,(H2,23,24,25)/t14-,21?/m0/s1
InChIKeyDKMGQTRCRUANGA-YXWRBFHGSA-N
XLogP2.73
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (CID 53363034) is (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is Cc1cc(=O)c(O)c(O)c2c1C[C@@H](C(C)(O)CNc1ccccc1)CC2.
What is the InChIKey of (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is DKMGQTRCRUANGA-YXWRBFHGSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-10-18(23)20(25)19(24)16-9-8-14(11-17(13)16)21(2,26)12-22-15-6-4-3-5-7-15/h3-7,10,14,22,26H,8-9,11-12H2,1-2H3,(H2,23,24,25)/t14-,21?/m0/s1.
What are the key properties of (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
(2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 355.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-anilino-2-hydroxypropan-2-yl)-5,6-dihydroxy-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 53363034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).