[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate

C25H35NO4 — CID 89180842

IUPAC[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate
SMILESC=C1Oc2cc(CCCCC)cc(OC(=O)OCCCCN)c2[C@@H]2C=C(C)CC[C@@H]12
InChIInChI=1S/C25H35NO4/c1-4-5-6-9-19-15-22-24(21-14-17(2)10-11-20(21)18(3)29-22)23(16-19)30-25(27)28-13-8-7-12-26/h14-16,20-21H,3-13,26H2,1-2H3/t20-,21+/m0/s1
InChIKeyFWHMHZPPVNKPTI-LEWJYISDSA-N
MW413.56 g/mol
LogP6.02
Rot. Bonds9

About [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate

[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate (PubChem CID 89180842) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate.

Molecular Properties

Compound Name[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate
PubChem CID89180842
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate
SMILESC=C1Oc2cc(CCCCC)cc(OC(=O)OCCCCN)c2[C@@H]2C=C(C)CC[C@@H]12
InChIInChI=1S/C25H35NO4/c1-4-5-6-9-19-15-22-24(21-14-17(2)10-11-20(21)18(3)29-22)23(16-19)30-25(27)28-13-8-7-12-26/h14-16,20-21H,3-13,26H2,1-2H3/t20-,21+/m0/s1
InChIKeyFWHMHZPPVNKPTI-LEWJYISDSA-N
XLogP6.02
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate
CID 89180987
O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate
CID 155748684
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate
CID 89177707
[methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate
CID 155575857
[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] pentyl carbonate
CID 167605581
2-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]-4-phenyl-1,3,2-dioxaphosphinane
CID 155575882
2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 118465383
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2-amino-3-methylbutanoate
CID 46190762
[(6aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2R)-2,3-dihydroxypropyl] carbonate
CID 118198467
[3-methoxycarbonyloxy-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)-5-pentylphenyl] methyl carbonate
CID 74398908
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
CID 143815453
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate
CID 143815458

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate?
The IUPAC name of [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate (CID 89180842) is [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate.
What is the SMILES notation for [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate?
The canonical SMILES for [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate is C=C1Oc2cc(CCCCC)cc(OC(=O)OCCCCN)c2[C@@H]2C=C(C)CC[C@@H]12.
What is the InChIKey of [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate?
The InChIKey is FWHMHZPPVNKPTI-LEWJYISDSA-N. The full InChI is InChI=1S/C25H35NO4/c1-4-5-6-9-19-15-22-24(21-14-17(2)10-11-20(21)18(3)29-22)23(16-19)30-25(27)28-13-8-7-12-26/h14-16,20-21H,3-13,26H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate?
[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate has a molecular weight of 413.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 4-aminobutyl carbonate is sourced from PubChem (CID 89180842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).