(10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

C26H36N2O2 — CID 71129517

IUPAC(10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCC(Cn1cccn1)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)C[C@@H]21
InChIInChI=1S/C26H36N2O2/c1-7-18(16-28-12-8-11-27-28)25(3,4)19-14-22(29)24-20-13-17(2)9-10-21(20)26(5,6)30-23(24)15-19/h8-9,11-12,14-15,18,20-21,29H,7,10,13,16H2,1-6H3/t18?,20-,21?/m1/s1
InChIKeyDPQNMNBBJBHJJA-VEDCXYSMSA-N
MW408.59 g/mol
LogP6.20
Rot. Bonds5

About (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

(10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 71129517) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID71129517
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name(10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCC(Cn1cccn1)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)C[C@@H]21
InChIInChI=1S/C26H36N2O2/c1-7-18(16-28-12-8-11-27-28)25(3,4)19-14-22(29)24-20-13-17(2)9-10-21(20)26(5,6)30-23(24)15-19/h8-9,11-12,14-15,18,20-21,29H,7,10,13,16H2,1-6H3/t18?,20-,21?/m1/s1
InChIKeyDPQNMNBBJBHJJA-VEDCXYSMSA-N
XLogP6.20
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol (CID 71129517) is (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is CCC(Cn1cccn1)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)C[C@@H]21.
What is the InChIKey of (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is DPQNMNBBJBHJJA-VEDCXYSMSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-7-18(16-28-12-8-11-27-28)25(3,4)19-14-22(29)24-20-13-17(2)9-10-21(20)26(5,6)30-23(24)15-19/h8-9,11-12,14-15,18,20-21,29H,7,10,13,16H2,1-6H3/t18?,20-,21?/m1/s1.
What are the key properties of (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol?
(10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 408.59 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-6,6,9-trimethyl-3-[2-methyl-3-(pyrazol-1-ylmethyl)pentan-2-yl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 71129517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).