(6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid

C24H32O6 — CID 122180088

IUPAC(6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
SMILESCCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(COC(C)=O)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C24H32O6/c1-5-6-7-8-16-12-19-21(22(26)20(16)23(27)28)17-11-15(13-29-14(2)25)9-10-18(17)24(3,4)30-19/h11-12,17-18,26H,5-10,13H2,1-4H3,(H,27,28)/t17-,18-/m1/s1
InChIKeyVVGKJYWKBQPUEW-QZTJIDSGSA-N
MW416.51 g/mol
LogP4.98
Rot. Bonds7

About (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid

(6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid (PubChem CID 122180088) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid.

Molecular Properties

Compound Name(6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
PubChem CID122180088
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
SMILESCCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(COC(C)=O)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C24H32O6/c1-5-6-7-8-16-12-19-21(22(26)20(16)23(27)28)17-11-15(13-29-14(2)25)9-10-18(17)24(3,4)30-19/h11-12,17-18,26H,5-10,13H2,1-4H3,(H,27,28)/t17-,18-/m1/s1
InChIKeyVVGKJYWKBQPUEW-QZTJIDSGSA-N
XLogP4.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trideuteriomethyl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 165154604
1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl]ethanone
CID 159684079
(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;(8aR,12aR)-2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one;2,2-dichloropropane
CID 167555924
2-bromo-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 155575209
(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 74336895
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-1-[(3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxy-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
CID 172725152
(6aR,10aR)-3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;(6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol;3-butyl-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid;3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 159126080
CID 136799204
CID 136799204
(6aR,10aR)-N-(2,4-dinitrophenyl)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxamide
CID 149088517
(1R,12S,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 129105813
(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
CID 145131186
2,2,8,8,11-pentamethyl-5-pentyl-8a,9,10,12a-tetrahydroisochromeno[3,4-h][1,3]benzodioxin-4-one
CID 164848700

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?
The IUPAC name of (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid (CID 122180088) is (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid.
What is the SMILES notation for (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?
The canonical SMILES for (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid is CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(COC(C)=O)CC[C@H]1C(C)(C)O2.
What is the InChIKey of (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?
The InChIKey is VVGKJYWKBQPUEW-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H32O6/c1-5-6-7-8-16-12-19-21(22(26)20(16)23(27)28)17-11-15(13-29-14(2)25)9-10-18(17)24(3,4)30-19/h11-12,17-18,26H,5-10,13H2,1-4H3,(H,27,28)/t17-,18-/m1/s1.
What are the key properties of (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid?
(6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid has a molecular weight of 416.51 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-9-(acetyloxymethyl)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid is sourced from PubChem (CID 122180088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).