(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide

C20H27NO4 — CID 174165709

IUPAC(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide
SMILESCC1CCC2(CC(=O)CC[C@@H]2O)c2c(ccc(C(N)=O)c2O)C[C@@H]1C
InChIInChI=1S/C20H27NO4/c1-11-7-8-20(10-14(22)4-6-16(20)23)17-13(9-12(11)2)3-5-15(18(17)24)19(21)25/h3,5,11-12,16,23-24H,4,6-10H2,1-2H3,(H2,21,25)/t11?,12-,16-,20?/m0/s1
InChIKeyYCUMGKBNTIYYIO-XDAIJPIJSA-N
MW345.44 g/mol
LogP2.45
Rot. Bonds1

About (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide

(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide (PubChem CID 174165709) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide
PubChem CID174165709
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide
SMILESCC1CCC2(CC(=O)CC[C@@H]2O)c2c(ccc(C(N)=O)c2O)C[C@@H]1C
InChIInChI=1S/C20H27NO4/c1-11-7-8-20(10-14(22)4-6-16(20)23)17-13(9-12(11)2)3-5-15(18(17)24)19(21)25/h3,5,11-12,16,23-24H,4,6-10H2,1-2H3,(H2,21,25)/t11?,12-,16-,20?/m0/s1
InChIKeyYCUMGKBNTIYYIO-XDAIJPIJSA-N
XLogP2.45
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide with MolForge

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Related Compounds

3-hydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 58646533
(1R,9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-17-methyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159835418
(1R,9R,10S)-3,10-dihydroxy-17,17-dimethyl-13-oxo-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide;yttrium
CID 159492358
[(8aS,9R)-3-carbamoyl-4,8a-dihydroxy-4b-methyl-6-oxo-7,8,9,10-tetrahydro-5H-phenanthren-9-yl]-(cyclobutylmethyl)-dimethylazanium
CID 88950247
(9R,10S)-17-(2-cyclobutylpropan-2-yl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 139326269
(1S,9R,10R,13R)-3,13-dihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 130291521
(1R,9R,10S)-3,10-dihydroxy-13-oxo-17-[(2S)-pentan-2-yl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 129151392
(1S,9R,13R)-3,13-dihydroxy-17-methyl-17-prop-2-enyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 143765078
3-[(1R,2S)-1-[2-(cyclopropylmethylamino)ethyl]-2-hydroxy-2-methyl-5-oxocyclohexyl]-2-hydroxy-4-methylbenzamide
CID 146259311
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
(1R,9R,10S)-3,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4-carboxamide
CID 118895127
(8aS,9R)-9-(dimethylamino)-4,8a-dihydroxy-4b-methyl-5,6,7,8,9,10-hexahydrophenanthrene-3-carboxamide
CID 88559003

Frequently Asked Questions

What is the IUPAC name of (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide?
The IUPAC name of (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide (CID 174165709) is (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide is CC1CCC2(CC(=O)CC[C@@H]2O)c2c(ccc(C(N)=O)c2O)C[C@@H]1C.
What is the InChIKey of (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide?
The InChIKey is YCUMGKBNTIYYIO-XDAIJPIJSA-N. The full InChI is InChI=1S/C20H27NO4/c1-11-7-8-20(10-14(22)4-6-16(20)23)17-13(9-12(11)2)3-5-15(18(17)24)19(21)25/h3,5,11-12,16,23-24H,4,6-10H2,1-2H3,(H2,21,25)/t11?,12-,16-,20?/m0/s1.
What are the key properties of (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide?
(2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide has a molecular weight of 345.44 g/mol, XLogP of 2.45, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6S)-1,2'-dihydroxy-6,7-dimethyl-5'-oxospiro[6,7,8,9-tetrahydro-5H-benzo[8]annulene-10,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 174165709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).