(6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide

C26H37NO3 — CID 166741004

IUPAC(6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
SMILESCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)NC3CCCCC3)C[C@@H]21
InChIInChI=1S/C26H37NO3/c1-25(2,3)17-14-21(28)23-19-13-16(24(29)27-18-9-7-6-8-10-18)11-12-20(19)26(4,5)30-22(23)15-17/h11,14-15,18-20,28H,6-10,12-13H2,1-5H3,(H,27,29)/t19-,20-/m1/s1
InChIKeyIQRYTJKAZNDCKV-WOJBJXKFSA-N
MW411.59 g/mol
LogP5.73
Rot. Bonds2

About (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide

(6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (PubChem CID 166741004) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.

Molecular Properties

Compound Name(6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
PubChem CID166741004
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
SMILESCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)NC3CCCCC3)C[C@@H]21
InChIInChI=1S/C26H37NO3/c1-25(2,3)17-14-21(28)23-19-13-16(24(29)27-18-9-7-6-8-10-18)11-12-20(19)26(4,5)30-22(23)15-17/h11,14-15,18-20,28H,6-10,12-13H2,1-5H3,(H,27,29)/t19-,20-/m1/s1
InChIKeyIQRYTJKAZNDCKV-WOJBJXKFSA-N
XLogP5.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-N-cyclopentyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 153371154
3-tert-butyl-1-hydroxy-6,6-dimethyl-N-piperidin-1-yl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 153371253
(6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 158367498
1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone
CID 158692436
6-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-6-methyl-N-piperidin-1-ylheptanamide
CID 10766696
(6aR,10aS)-3-tert-butyl-6,6-difluoro-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 163715550
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate
CID 15433415
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate
CID 10576770
(3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate
CID 153371306
[(3R)-1-[2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-hydroxyethyl]piperidin-3-yl] formate
CID 161286075
(10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 71129517
1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 85285312

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
The IUPAC name of (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide (CID 166741004) is (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide.
What is the SMILES notation for (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
The canonical SMILES for (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is CC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)NC3CCCCC3)C[C@@H]21.
What is the InChIKey of (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
The InChIKey is IQRYTJKAZNDCKV-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H37NO3/c1-25(2,3)17-14-21(28)23-19-13-16(24(29)27-18-9-7-6-8-10-18)11-12-20(19)26(4,5)30-22(23)15-17/h11,14-15,18-20,28H,6-10,12-13H2,1-5H3,(H,27,29)/t19-,20-/m1/s1.
What are the key properties of (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide?
(6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide has a molecular weight of 411.59 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide is sourced from PubChem (CID 166741004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).