methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate

C22H32O5 — CID 57146987

IUPACmethyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@](O)(C(=O)OC)C[C@H]21
InChIInChI=1S/C22H32O5/c1-5-6-7-8-14-11-17(23)19-15-13-22(25,20(24)26-4)10-9-16(15)21(2,3)27-18(19)12-14/h11-12,15-16,23,25H,5-10,13H2,1-4H3/t15-,16-,22+/m0/s1
InChIKeyIPNUOOXQCOFKON-PONJGIIJSA-N
MW376.49 g/mol
LogP4.08
Rot. Bonds5

About methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate

methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate (PubChem CID 57146987) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate.

Molecular Properties

Compound Namemethyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate
PubChem CID57146987
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namemethyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate
SMILESCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@](O)(C(=O)OC)C[C@H]21
InChIInChI=1S/C22H32O5/c1-5-6-7-8-14-11-17(23)19-15-13-22(25,20(24)26-4)10-9-16(15)21(2,3)27-18(19)12-14/h11-12,15-16,23,25H,5-10,13H2,1-4H3/t15-,16-,22+/m0/s1
InChIKeyIPNUOOXQCOFKON-PONJGIIJSA-N
XLogP4.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate with MolForge

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Related Compounds

dipropan-2-yl (4S,5S,6'aR,10'aR)-1'-hydroxy-6',6'-dimethyl-3'-pentylspiro[1,3-dioxolane-2,9'-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene]-4,5-dicarboxylate
CID 10554271
(6aS,9S,10aS)-6,6-dimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 90678799
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-nonyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10340138
(1R,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 70862022
(1S,9S,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 177084707
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
(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol
CID 129213117
(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,9,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10313569
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
(9R,12S)-5-heptyl-9-methyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-ol
CID 172875718
2-O-[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870025

Frequently Asked Questions

What is the IUPAC name of methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate?
The IUPAC name of methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate (CID 57146987) is methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate.
What is the SMILES notation for methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate?
The canonical SMILES for methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate is CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@](O)(C(=O)OC)C[C@H]21.
What is the InChIKey of methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate?
The InChIKey is IPNUOOXQCOFKON-PONJGIIJSA-N. The full InChI is InChI=1S/C22H32O5/c1-5-6-7-8-14-11-17(23)19-15-13-22(25,20(24)26-4)10-9-16(15)21(2,3)27-18(19)12-14/h11-12,15-16,23,25H,5-10,13H2,1-4H3/t15-,16-,22+/m0/s1.
What are the key properties of methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate?
methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate has a molecular weight of 376.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aS,9R,10aS)-1,9-dihydroxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-9-carboxylate is sourced from PubChem (CID 57146987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).