(3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine

C23H41NO — CID 138492860

IUPAC(3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine
SMILESC=C[C@@]1(C)CC(N)C2(C)C3(C)CCCC(C)(C)C3C(C)C(C)[C@@]2(C)O1
InChIInChI=1S/C23H41NO/c1-10-20(6)14-17(24)22(8)21(7)13-11-12-19(4,5)18(21)15(2)16(3)23(22,9)25-20/h10,15-18H,1,11-14,24H2,2-9H3/t15?,16?,17?,18?,20-,21?,22?,23+/m0/s1
InChIKeyOZZHBKDVNKLWDM-HOLXPGRTSA-N
MW347.59 g/mol
LogP5.56
Rot. Bonds1

About (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine

(3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine (PubChem CID 138492860) has the molecular formula C23H41NO and a molecular weight of 347.59 g/mol. Its IUPAC name is (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine.

Molecular Properties

Compound Name(3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine
PubChem CID138492860
Molecular FormulaC23H41NO
Molecular Weight347.59 g/mol
Exact Mass347.32
IUPAC Name(3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine
SMILESC=C[C@@]1(C)CC(N)C2(C)C3(C)CCCC(C)(C)C3C(C)C(C)[C@@]2(C)O1
InChIInChI=1S/C23H41NO/c1-10-20(6)14-17(24)22(8)21(7)13-11-12-19(4,5)18(21)15(2)16(3)23(22,9)25-20/h10,15-18H,1,11-14,24H2,2-9H3/t15?,16?,17?,18?,20-,21?,22?,23+/m0/s1
InChIKeyOZZHBKDVNKLWDM-HOLXPGRTSA-N
XLogP5.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine?
The IUPAC name of (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine (CID 138492860) is (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine.
What is the SMILES notation for (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine?
The canonical SMILES for (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine is C=C[C@@]1(C)CC(N)C2(C)C3(C)CCCC(C)(C)C3C(C)C(C)[C@@]2(C)O1.
What is the InChIKey of (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine?
The InChIKey is OZZHBKDVNKLWDM-HOLXPGRTSA-N. The full InChI is InChI=1S/C23H41NO/c1-10-20(6)14-17(24)22(8)21(7)13-11-12-19(4,5)18(21)15(2)16(3)23(22,9)25-20/h10,15-18H,1,11-14,24H2,2-9H3/t15?,16?,17?,18?,20-,21?,22?,23+/m0/s1.
What are the key properties of (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine?
(3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine has a molecular weight of 347.59 g/mol, XLogP of 5.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR)-3-ethenyl-3,4a,5,6,7,7,10a,10b-octamethyl-1,2,5,6,6a,8,9,10-octahydrobenzo[f]chromen-1-amine is sourced from PubChem (CID 138492860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).