6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C29H45NO2 — CID 69411821

IUPAC6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(CN3CCCC3)CC21
InChIInChI=1S/C29H45NO2/c1-6-7-8-9-14-28(2,3)22-18-25(31)27-23-17-21(20-30-15-10-11-16-30)12-13-24(23)29(4,5)32-26(27)19-22/h12,18-19,23-24,31H,6-11,13-17,20H2,1-5H3
InChIKeyAJORIJZJFOGHLD-UHFFFAOYSA-N
MW439.68 g/mol
LogP7.33
Rot. Bonds8

About 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 69411821) has the molecular formula C29H45NO2 and a molecular weight of 439.68 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID69411821
Molecular FormulaC29H45NO2
Molecular Weight439.68 g/mol
Exact Mass439.35
IUPAC Name6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(CN3CCCC3)CC21
InChIInChI=1S/C29H45NO2/c1-6-7-8-9-14-28(2,3)22-18-25(31)27-23-17-21(20-30-15-10-11-16-30)12-13-24(23)29(4,5)32-26(27)19-22/h12,18-19,23-24,31H,6-11,13-17,20H2,1-5H3
InChIKeyAJORIJZJFOGHLD-UHFFFAOYSA-N
XLogP7.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.68
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 69411821) is 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(CN3CCCC3)CC21.
What is the InChIKey of 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is AJORIJZJFOGHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO2/c1-6-7-8-9-14-28(2,3)22-18-25(31)27-23-17-21(20-30-15-10-11-16-30)12-13-24(23)29(4,5)32-26(27)19-22/h12,18-19,23-24,31H,6-11,13-17,20H2,1-5H3.
What are the key properties of 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 439.68 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 69411821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).