(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

C21H28O4 — CID 76969399

IUPAC(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILES[2H]C([2H])([2H])CCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)O)=C[C@@H]21
InChIInChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1/i1D3
InChIKeyYOVRGSHRZRJTLZ-FWHYEAKOSA-N
MW347.47 g/mol
LogP4.80
Rot. Bonds6

About (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 76969399) has the molecular formula C21H28O4 and a molecular weight of 347.47 g/mol. Its IUPAC name is (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
PubChem CID76969399
Molecular FormulaC21H28O4
Molecular Weight347.47 g/mol
Exact Mass347.22
IUPAC Name(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILES[2H]C([2H])([2H])CCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)O)=C[C@@H]21
InChIInChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1/i1D3
InChIKeyYOVRGSHRZRJTLZ-FWHYEAKOSA-N
XLogP4.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6aR,10aR)-6,6,9-trimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 11120702
1-hydroxy-3-(4-hydroxypentyl)-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 21364576
bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 158304096
(6aR,10aR)-9-methyl-3-pentyl-6,6-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370858
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013
(6aS,10aS)-3-hexyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155318981
(6aR,10aR)-3-pentyl-6,6,9-tris(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 59370897
(6aR,10aR)-6-methyl-3-propyl-6,9-bis(trideuteriomethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 167537854
(6aR)-3-(5-bromopentyl)-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 90382188
(10aS)-1-hydroxy-6,6-dimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 71207692
2-methyl-3-methylidenehex-1-ene;6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 143815465
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 160843139

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The IUPAC name of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (CID 76969399) is (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The canonical SMILES for (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is [2H]C([2H])([2H])CCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)O)=C[C@@H]21.
What is the InChIKey of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The InChIKey is YOVRGSHRZRJTLZ-FWHYEAKOSA-N. The full InChI is InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1/i1D3.
What are the key properties of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 347.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(5,5,5-trideuteriopentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 76969399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).