[(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate

C24H35NO5 — CID 67865829

IUPAC[(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate
SMILESCCCCCc1cc(OCCCN)c2c(c1)OC(C)(C)[C@@H]1CC=C(OC(=O)O)C[C@@H]21
InChIInChI=1S/C24H35NO5/c1-4-5-6-8-16-13-20(28-12-7-11-25)22-18-15-17(29-23(26)27)9-10-19(18)24(2,3)30-21(22)14-16/h9,13-14,18-19H,4-8,10-12,15,25H2,1-3H3,(H,26,27)/t18-,19-/m1/s1
InChIKeyYTFBXQSUYLDFPW-RTBURBONSA-N
MW417.55 g/mol
LogP5.39
Rot. Bonds9

About [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate

[(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate (PubChem CID 67865829) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate
PubChem CID67865829
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name[(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate
SMILESCCCCCc1cc(OCCCN)c2c(c1)OC(C)(C)[C@@H]1CC=C(OC(=O)O)C[C@@H]21
InChIInChI=1S/C24H35NO5/c1-4-5-6-8-16-13-20(28-12-7-11-25)22-18-15-17(29-23(26)27)9-10-19(18)24(2,3)30-21(22)14-16/h9,13-14,18-19H,4-8,10-12,15,25H2,1-3H3,(H,26,27)/t18-,19-/m1/s1
InChIKeyYTFBXQSUYLDFPW-RTBURBONSA-N
XLogP5.39
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate with MolForge

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Related Compounds

(6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 67865658
4-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]butan-1-amine
CID 15114758
(6aR,9R,10aR)-1-[2-[[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
CID 172870056
(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate
CID 90376722
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-nonyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 10340138
(6aS,10aS)-1-methoxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 21120669
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate
CID 89177707
[(10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-(dimethylamino)acetate
CID 143815453
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
2-O-[(6aR,9S,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 172870027
[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 151625140
(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)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate?
The IUPAC name of [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate (CID 67865829) is [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate.
What is the SMILES notation for [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate?
The canonical SMILES for [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate is CCCCCc1cc(OCCCN)c2c(c1)OC(C)(C)[C@@H]1CC=C(OC(=O)O)C[C@@H]21.
What is the InChIKey of [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate?
The InChIKey is YTFBXQSUYLDFPW-RTBURBONSA-N. The full InChI is InChI=1S/C24H35NO5/c1-4-5-6-8-16-13-20(28-12-7-11-25)22-18-15-17(29-23(26)27)9-10-19(18)24(2,3)30-21(22)14-16/h9,13-14,18-19H,4-8,10-12,15,25H2,1-3H3,(H,26,27)/t18-,19-/m1/s1.
What are the key properties of [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate?
[(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate has a molecular weight of 417.55 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate is sourced from PubChem (CID 67865829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).