(6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

C24H35NO4 — CID 67865658

IUPAC(6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCCc1cc(OCCCN)c2c(c1)OC(C)(C)[C@H]1CC=C(C(=O)O)C[C@H]21
InChIInChI=1S/C24H35NO4/c1-4-5-6-8-16-13-20(28-12-7-11-25)22-18-15-17(23(26)27)9-10-19(18)24(2,3)29-21(22)14-16/h9,13-14,18-19H,4-8,10-12,15,25H2,1-3H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyOEYYFWMXEWQDSV-OALUTQOASA-N
MW401.55 g/mol
LogP4.82
Rot. Bonds9

About (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

(6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 67865658) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
PubChem CID67865658
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCCc1cc(OCCCN)c2c(c1)OC(C)(C)[C@H]1CC=C(C(=O)O)C[C@H]21
InChIInChI=1S/C24H35NO4/c1-4-5-6-8-16-13-20(28-12-7-11-25)22-18-15-17(23(26)27)9-10-19(18)24(2,3)29-21(22)14-16/h9,13-14,18-19H,4-8,10-12,15,25H2,1-3H3,(H,26,27)/t18-,19-/m0/s1
InChIKeyOEYYFWMXEWQDSV-OALUTQOASA-N
XLogP4.82
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(6aR,10aR)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl] hydrogen carbonate
CID 67865829
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
1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 85285312
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371277
(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
(6,6,9-trimethyl-3-propyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) 4-nitrooxybutanoate
CID 90376722
(6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371219
4-methylbenzenesulfonic acid;6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 24837520
[(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

Frequently Asked Questions

What is the IUPAC name of (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The IUPAC name of (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (CID 67865658) is (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The canonical SMILES for (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is CCCCCc1cc(OCCCN)c2c(c1)OC(C)(C)[C@H]1CC=C(C(=O)O)C[C@H]21.
What is the InChIKey of (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The InChIKey is OEYYFWMXEWQDSV-OALUTQOASA-N. The full InChI is InChI=1S/C24H35NO4/c1-4-5-6-8-16-13-20(28-12-7-11-25)22-18-15-17(23(26)27)9-10-19(18)24(2,3)29-21(22)14-16/h9,13-14,18-19H,4-8,10-12,15,25H2,1-3H3,(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
(6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 401.55 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aS)-1-(3-aminopropoxy)-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 67865658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).