(4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one

C20H29NO3 — CID 57036876

IUPAC(4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one
SMILESCCCCO[C@H]1[C@H](O)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H29NO3/c1-6-7-8-24-18-13(3)20(4)11-15-12(2)19(23)21(5)16(15)9-14(20)10-17(18)22/h9-10,13,17-18,22H,6-8,11H2,1-5H3/t13-,17+,18+,20+/m0/s1
InChIKeyLTOPOZWVRGPJMK-DOFJYSBOSA-N
MW331.46 g/mol
LogP3.19
Rot. Bonds4

About (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one

(4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one (PubChem CID 57036876) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one.

Molecular Properties

Compound Name(4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one
PubChem CID57036876
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one
SMILESCCCCO[C@H]1[C@H](O)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C
InChIInChI=1S/C20H29NO3/c1-6-7-8-24-18-13(3)20(4)11-15-12(2)19(23)21(5)16(15)9-14(20)10-17(18)22/h9-10,13,17-18,22H,6-8,11H2,1-5H3/t13-,17+,18+,20+/m0/s1
InChIKeyLTOPOZWVRGPJMK-DOFJYSBOSA-N
XLogP3.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one?
The IUPAC name of (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one (CID 57036876) is (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one.
What is the SMILES notation for (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one?
The canonical SMILES for (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one is CCCCO[C@H]1[C@H](O)C=C2C=C3C(=C(C)C(=O)N3C)C[C@]2(C)[C@H]1C.
What is the InChIKey of (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one?
The InChIKey is LTOPOZWVRGPJMK-DOFJYSBOSA-N. The full InChI is InChI=1S/C20H29NO3/c1-6-7-8-24-18-13(3)20(4)11-15-12(2)19(23)21(5)16(15)9-14(20)10-17(18)22/h9-10,13,17-18,22H,6-8,11H2,1-5H3/t13-,17+,18+,20+/m0/s1.
What are the key properties of (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one?
(4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one has a molecular weight of 331.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,6R,7R)-6-butoxy-7-hydroxy-1,3,4a,5-tetramethyl-4,5,6,7-tetrahydrobenzo[f]indol-2-one is sourced from PubChem (CID 57036876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).