[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate

C22H29NO3 — CID 89180987

IUPAC[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate
SMILESC=C1Oc2cc(CCCCC)cc(OC(=O)CN)c2[C@@H]2C=C(C)CC[C@@H]12
InChIInChI=1S/C22H29NO3/c1-4-5-6-7-16-11-19-22(20(12-16)26-21(24)13-23)18-10-14(2)8-9-17(18)15(3)25-19/h10-12,17-18H,3-9,13,23H2,1-2H3/t17-,18+/m0/s1
InChIKeyKDSKWTXSUPPOFD-ZWKOTPCHSA-N
MW355.48 g/mol
LogP4.63
Rot. Bonds6

About [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate

[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate (PubChem CID 89180987) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate
PubChem CID89180987
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate
SMILESC=C1Oc2cc(CCCCC)cc(OC(=O)CN)c2[C@@H]2C=C(C)CC[C@@H]12
InChIInChI=1S/C22H29NO3/c1-4-5-6-7-16-11-19-22(20(12-16)26-21(24)13-23)18-10-14(2)8-9-17(18)15(3)25-19/h10-12,17-18H,3-9,13,23H2,1-2H3/t17-,18+/m0/s1
InChIKeyKDSKWTXSUPPOFD-ZWKOTPCHSA-N
XLogP4.63
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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] 4-aminobutyl carbonate
CID 89180842
O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate
CID 155748684
[methyl-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]phosphoryl]oxymethyl acetate
CID 155575857
[(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-amino-3-methylbutanoate
CID 46190762
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
[(6aR,10aR)-9-[2-[(6aR,10aR)-1-(2-aminoacetyl)oxy-6,9-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-6-yl]ethyl]-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate
CID 139361508
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate
CID 89177707
(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl) (2S)-2,3-dihydroxypropanoate
CID 143815458
2-phenylethyl (6aR,10aR)-1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate
CID 118465383
[3-(2-hydroxyacetyl)oxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenyl] 2-hydroxyacetate
CID 25177323
N-[1-(1-hydroxy-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-2-yl)ethyl]acetamide
CID 156715869

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] 2-aminoacetate?
The IUPAC name of [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate (CID 89180987) is [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate.
What is the SMILES notation for [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate?
The canonical SMILES for [(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate is C=C1Oc2cc(CCCCC)cc(OC(=O)CN)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] 2-aminoacetate?
The InChIKey is KDSKWTXSUPPOFD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H29NO3/c1-4-5-6-7-16-11-19-22(20(12-16)26-21(24)13-23)18-10-14(2)8-9-17(18)15(3)25-19/h10-12,17-18H,3-9,13,23H2,1-2H3/t17-,18+/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] 2-aminoacetate?
[(6aR,10aR)-9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-aminoacetate has a molecular weight of 355.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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] 2-aminoacetate is sourced from PubChem (CID 89180987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).